Hmdb loader

Showing metabocard for Daunorubicin (HMDB0014832)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (9)transporters (7) Show 16 proteinsXML
enzymes (9)transporters (7) Show 16 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:45 UTC
HMDB IDHMDB0014832
Secondary Accession Numbers
  • HMDB14832
Metabolite Identification
Common NameDaunorubicin
DescriptionDaunorubicin is only found in individuals that have used or taken this drug. It is a very toxic anthracycline aminoglycoside antineoplastic isolated from Streptomyces peucetius and others, used in treatment of leukemia and other neoplasms. [PubChem]Daunorubicin has antimitotic and cytotoxic activity through a number of proposed mechanisms of action: Daunorubicin forms complexes with DNA by intercalation between base pairs, and it inhibits topoisomerase II activity by stabilizing the DNA-topoisomerase II complex, preventing the religation portion of the ligation-religation reaction that topoisomerase II catalyzes.
Structure
Data?1582753225
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014832 (Daunorubicin)

694
  Mrv0541 02231214562D          

 38 42  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014832 (Daunorubicin)

HMDB0014832
     RDKit          3D
Daunorubicin
 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0014832 (Daunorubicin)

694
  Mrv0541 02231214562D          

 38 42  0  0  1  0            999 V2000
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  1  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014832

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

> <INCHI_KEY>
STQGQHZAVUOBTE-VGBVRHCVSA-N

> <FORMULA>
C27H29NO10

> <MOLECULAR_WEIGHT>
527.5199

> <EXACT_MASS>
527.179146153

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94465268518259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.7336931410305372

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.022501103540638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530939095303156

> <JCHEM_PKA_STRONGEST_BASIC>
8.935714482162204

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
132.89149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daunorubicin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014832 (Daunorubicin)

HMDB0014832
     RDKit          3D
Daunorubicin
 67 71  0  0  0  0  0  0  0  0999 V2000
    5.3659   -4.6035    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -3.4124    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -2.2706   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912   -2.1765   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600   -0.9923   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1201   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    0.0481   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.1161   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -1.1763   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -2.2648    0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    0.0252   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -0.0571    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.1875    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    1.0493   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    2.2157   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    2.3087   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    3.5018   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.2120   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    1.2591   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    2.3087   -1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    3.3735   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    3.5049    0.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865    3.7356    1.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    4.6919    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    5.8592    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    4.7095   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.2625    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    1.0583    0.1770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8381   -0.1216    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.6622   -0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6079   -2.0340   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -2.8786   -0.8512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0233   -2.9185   -2.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -2.4231   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6792   -1.4754   -0.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.7336    1.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5754   -1.6369    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.5241    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -5.4656    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.5511    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -4.7481   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -3.0493   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2022   -0.9944   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    1.0513   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -2.0829    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.7626   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    3.1862   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    4.3160   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.9367    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    5.9333    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    5.8502    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    6.7823    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    2.4550    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    2.0434    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    1.3446   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.0577   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -2.5923    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -2.0152   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -3.9294   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -3.6547   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -3.2700   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -3.2678    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -0.5407   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -2.3560    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -1.2372    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -0.9263    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.6170    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
  8  3  1  0
 18 11  1  0
 38 30  1  0
 19  7  1  0
 28 14  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
 13 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  6
 30 56  1  6
 31 57  1  0
 31 58  1  0
 32 59  1  1
 33 60  1  0
 33 61  1  0
 34 62  1  1
 35 63  1  0
 36 64  1  1
 37 65  1  0
 37 66  1  0
 37 67  1  0
M  END
Download

PDB for HMDB0014832 (Daunorubicin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 694                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.210   0.776   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.543   0.807   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.033  -4.495   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.912   3.918   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.903   0.723   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.903  -5.436   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.482  -1.834   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.595   0.776   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.595  -5.490   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.424   0.843   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.597   5.427   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.193  -0.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.797  -3.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.797  -1.554   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.193  -3.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.569  -1.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.569  -3.126   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.886   1.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.904   3.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.579   3.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.237   3.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.219   1.593   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.903  -0.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.257  -3.165   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.903  -3.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.236  -1.587   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.236  -3.126   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.876   0.838   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.493  -4.501   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.613  -0.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.613  -3.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.008  -1.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.008  -3.158   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.442  -0.697   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.442  -4.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.895  -1.521   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.895  -3.192   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.749   1.628   0.000  0.00  0.00           C+0
CONECT    1   12   18                                                       
CONECT    2   18   22                                                       
CONECT    3   13                                                            
CONECT    4   21                                                            
CONECT    5   23                                                            
CONECT    6   25                                                            
CONECT    7   24                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   34   38                                                       
CONECT   11   20                                                            
CONECT   12    1   14   16                                                  
CONECT   13    3   14   15   24                                             
CONECT   14   12   13                                                       
CONECT   15   13   17                                                       
CONECT   16   12   17   23                                                  
CONECT   17   15   16   25                                                  
CONECT   18    1    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   11   19   21                                                  
CONECT   21    4   20   22                                                  
CONECT   22    2   21   28                                                  
CONECT   23    5   16   26                                                  
CONECT   24    7   13   29                                                  
CONECT   25    6   17   27                                                  
CONECT   26   23   27   30                                                  
CONECT   27   25   26   31                                                  
CONECT   28   22                                                            
CONECT   29   24                                                            
CONECT   30    8   26   32                                                  
CONECT   31    9   27   33                                                  
CONECT   32   30   33   34                                                  
CONECT   33   31   32   35                                                  
CONECT   34   10   32   36                                                  
CONECT   35   33   37                                                       
CONECT   36   34   37                                                       
CONECT   37   35   36                                                       
CONECT   38   10                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END
Download

3D PDB for HMDB0014832 (Daunorubicin)

COMPND    HMDB0014832
HETATM    1  C1  UNL     1       5.366  -4.603   0.406  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.646  -3.412   0.210  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.249  -2.271  -0.255  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.591  -2.177  -0.570  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.160  -0.992  -1.040  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.363   0.120  -1.197  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.016   0.048  -0.888  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.476  -1.116  -0.430  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.050  -1.176  -0.108  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.573  -2.265   0.315  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.232   0.025  -0.287  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.891  -0.057   0.023  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.274  -1.188   0.491  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.045   1.049  -0.123  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.596   2.216  -0.582  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.929   2.309  -0.894  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.421   3.502  -1.350  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.778   1.212  -0.753  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.189   1.259  -1.068  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.722   2.309  -1.491  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.300   3.374  -0.705  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.983   3.505   0.659  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.086   3.736   1.558  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.851   4.692   0.694  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.555   5.859   1.556  1.00  0.00           C  
HETATM   26  O7  UNL     1      -2.842   4.709  -0.010  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.689   2.262   1.091  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.403   1.058   0.177  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.838  -0.122   0.674  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.909  -0.662  -0.067  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.608  -2.034  -0.487  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.802  -2.879  -0.851  1.00  0.00           C  
HETATM   33  N1  UNL     1      -4.023  -2.919  -2.286  1.00  0.00           N  
HETATM   34  C25 UNL     1      -5.054  -2.423  -0.109  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.679  -1.475  -0.916  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.529  -1.734   1.157  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.575  -1.637   2.212  1.00  0.00           C  
HETATM   38  O10 UNL     1      -4.032  -0.524   0.744  1.00  0.00           O  
HETATM   39  H1  UNL     1       4.642  -5.466   0.467  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.941  -4.551   1.349  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.085  -4.748  -0.419  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.212  -3.049  -0.446  1.00  0.00           H  
HETATM   43  H5  UNL     1       8.202  -0.994  -1.262  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.770   1.051  -1.558  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.479  -2.083   0.714  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.296   3.763  -1.613  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.107   3.186  -1.459  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.207   4.316  -0.913  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.290   2.937   2.081  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.216   5.933   2.438  1.00  0.00           H  
HETATM   51  H13 UNL     1      -0.513   5.850   1.937  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.710   6.782   0.958  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.792   2.455   0.981  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.420   2.043   2.142  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.931   1.345  -0.792  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.081   0.058  -0.908  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.044  -2.592   0.306  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.935  -2.015  -1.368  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.639  -3.929  -0.536  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.400  -3.655  -2.697  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.004  -3.270  -2.428  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.706  -3.268   0.150  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.520  -0.541  -0.602  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.677  -2.356   1.503  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.517  -1.237   1.804  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.220  -0.926   2.984  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.673  -2.617   2.708  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   44
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   15   28
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   46
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   47   48
CONECT   22   23   24   27
CONECT   23   49
CONECT   24   25   26   26
CONECT   25   50   51   52
CONECT   27   28   53   54
CONECT   28   29   55
CONECT   29   30
CONECT   30   31   38   56
CONECT   31   32   57   58
CONECT   32   33   34   59
CONECT   33   60   61
CONECT   34   35   36   62
CONECT   35   63
CONECT   36   37   38   64
CONECT   37   65   66   67
END
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SMILES for HMDB0014832 (Daunorubicin)

COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
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INCHI for HMDB0014832 (Daunorubicin)

InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-DaunomycinChEBI
(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedioneChEBI
AcetyladriamycinChEBI
DaunomycinChEBI
DaunorubicinumChEBI
Leukaemomycin CChEBI
DMKegg
DaunoXomeKegg
(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedioneGenerator
(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedioneGenerator
Dauno rubidomycineHMDB
DaunoblastineHMDB
Daunorubicin hydrochlorideHMDB
CerubidineHMDB
RubidomycinHMDB
Dauno-rubidomycineHMDB
DaunoblastinHMDB
Hydrochloride, daunorubicinHMDB
RubomycinHMDB
Chemical FormulaC27H29NO10
Average Molecular Weight527.5199
Monoisotopic Molecular Weight527.179146153
IUPAC Name(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional Namedaunorubicin
CAS Registry Number20830-81-3
SMILES
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
InChI Identifier
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
InChI KeySTQGQHZAVUOBTE-VGBVRHCVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassAnthracyclines
Sub ClassNot Available
Direct ParentAnthracyclines
Alternative Parents
Substituents
  • Anthracycline
  • Anthracyclinone-skeleton
  • Aminoglycoside core
  • Tetracenequinone
  • 9,10-anthraquinone
  • 1,4-anthraquinone
  • Anthracene
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tetralin
  • Aryl ketone
  • Anisole
  • Amino saccharide
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Ketone
  • Organoheterocyclic compound
  • Acetal
  • Ether
  • Polyol
  • Oxacycle
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Primary aliphatic amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point208 - 209 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.63 g/LNot Available
LogP0.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP1.68ALOGPS
logP1.73ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area185.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.89 m³·mol⁻¹ChemAxon
Polarizability52.94 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+221.26831661259
DarkChem[M-H]-218.48731661259
DeepCCS[M+H]+215.79130932474
DeepCCS[M-H]-213.96630932474
DeepCCS[M-2H]-247.40230932474
DeepCCS[M+Na]+221.39730932474
AllCCS[M+H]+220.932859911
AllCCS[M+H-H2O]+219.232859911
AllCCS[M+NH4]+222.432859911
AllCCS[M+Na]+222.832859911
AllCCS[M-H]-220.432859911
AllCCS[M+Na-2H]-221.932859911
AllCCS[M+HCOO]-223.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DaunorubicinCOC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O4778.9Standard polar33892256
DaunorubicinCOC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O4208.0Standard non polar33892256
DaunorubicinCOC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O4566.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Daunorubicin,1TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4205.2Semi standard non polar33892256
Daunorubicin,1TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4215.2Semi standard non polar33892256
Daunorubicin,1TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4193.4Semi standard non polar33892256
Daunorubicin,1TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4220.7Semi standard non polar33892256
Daunorubicin,1TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14147.8Semi standard non polar33892256
Daunorubicin,1TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4180.7Semi standard non polar33892256
Daunorubicin,2TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4162.2Semi standard non polar33892256
Daunorubicin,2TMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4145.4Semi standard non polar33892256
Daunorubicin,2TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14067.7Semi standard non polar33892256
Daunorubicin,2TMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4092.2Semi standard non polar33892256
Daunorubicin,2TMS,isomer #13C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14101.5Semi standard non polar33892256
Daunorubicin,2TMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4118.6Semi standard non polar33892256
Daunorubicin,2TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14062.8Semi standard non polar33892256
Daunorubicin,2TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4146.0Semi standard non polar33892256
Daunorubicin,2TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4150.3Semi standard non polar33892256
Daunorubicin,2TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4137.4Semi standard non polar33892256
Daunorubicin,2TMS,isomer #4C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14081.7Semi standard non polar33892256
Daunorubicin,2TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4108.4Semi standard non polar33892256
Daunorubicin,2TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4160.5Semi standard non polar33892256
Daunorubicin,2TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4132.9Semi standard non polar33892256
Daunorubicin,2TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14077.4Semi standard non polar33892256
Daunorubicin,2TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4096.1Semi standard non polar33892256
Daunorubicin,3TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4107.4Semi standard non polar33892256
Daunorubicin,3TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14026.8Semi standard non polar33892256
Daunorubicin,3TMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4089.3Semi standard non polar33892256
Daunorubicin,3TMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4103.9Semi standard non polar33892256
Daunorubicin,3TMS,isomer #13C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14045.9Semi standard non polar33892256
Daunorubicin,3TMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4075.1Semi standard non polar33892256
Daunorubicin,3TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14009.9Semi standard non polar33892256
Daunorubicin,3TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4041.3Semi standard non polar33892256
Daunorubicin,3TMS,isomer #17C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14010.7Semi standard non polar33892256
Daunorubicin,3TMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4096.5Semi standard non polar33892256
Daunorubicin,3TMS,isomer #19C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14032.3Semi standard non polar33892256
Daunorubicin,3TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4082.1Semi standard non polar33892256
Daunorubicin,3TMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4056.8Semi standard non polar33892256
Daunorubicin,3TMS,isomer #21C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14009.5Semi standard non polar33892256
Daunorubicin,3TMS,isomer #22COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4089.6Semi standard non polar33892256
Daunorubicin,3TMS,isomer #23C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14040.8Semi standard non polar33892256
Daunorubicin,3TMS,isomer #24COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4105.7Semi standard non polar33892256
Daunorubicin,3TMS,isomer #25C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14091.6Semi standard non polar33892256
Daunorubicin,3TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14027.3Semi standard non polar33892256
Daunorubicin,3TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4083.2Semi standard non polar33892256
Daunorubicin,3TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4091.4Semi standard non polar33892256
Daunorubicin,3TMS,isomer #6C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14023.1Semi standard non polar33892256
Daunorubicin,3TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4070.3Semi standard non polar33892256
Daunorubicin,3TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14016.1Semi standard non polar33892256
Daunorubicin,3TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4056.0Semi standard non polar33892256
Daunorubicin,4TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4059.4Semi standard non polar33892256
Daunorubicin,4TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14007.7Semi standard non polar33892256
Daunorubicin,4TMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4102.0Semi standard non polar33892256
Daunorubicin,4TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13993.2Semi standard non polar33892256
Daunorubicin,4TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4092.4Semi standard non polar33892256
Daunorubicin,4TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14062.5Semi standard non polar33892256
Daunorubicin,4TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13998.3Semi standard non polar33892256
Daunorubicin,4TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4040.0Semi standard non polar33892256
Daunorubicin,4TMS,isomer #17C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14010.4Semi standard non polar33892256
Daunorubicin,4TMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4111.2Semi standard non polar33892256
Daunorubicin,4TMS,isomer #19C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13974.8Semi standard non polar33892256
Daunorubicin,4TMS,isomer #2C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13994.2Semi standard non polar33892256
Daunorubicin,4TMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4091.0Semi standard non polar33892256
Daunorubicin,4TMS,isomer #21C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14075.2Semi standard non polar33892256
Daunorubicin,4TMS,isomer #22C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13997.4Semi standard non polar33892256
Daunorubicin,4TMS,isomer #23COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4097.7Semi standard non polar33892256
Daunorubicin,4TMS,isomer #24C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14065.3Semi standard non polar33892256
Daunorubicin,4TMS,isomer #25C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14084.9Semi standard non polar33892256
Daunorubicin,4TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4063.9Semi standard non polar33892256
Daunorubicin,4TMS,isomer #4C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13975.1Semi standard non polar33892256
Daunorubicin,4TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4038.1Semi standard non polar33892256
Daunorubicin,4TMS,isomer #6C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14007.4Semi standard non polar33892256
Daunorubicin,4TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4082.5Semi standard non polar33892256
Daunorubicin,4TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13988.0Semi standard non polar33892256
Daunorubicin,4TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4034.7Semi standard non polar33892256
Daunorubicin,5TMS,isomer #1C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13977.7Semi standard non polar33892256
Daunorubicin,5TMS,isomer #1C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14233.0Standard non polar33892256
Daunorubicin,5TMS,isomer #1C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C15298.0Standard polar33892256
Daunorubicin,5TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14080.8Semi standard non polar33892256
Daunorubicin,5TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14432.9Standard non polar33892256
Daunorubicin,5TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C15237.5Standard polar33892256
Daunorubicin,5TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14071.7Semi standard non polar33892256
Daunorubicin,5TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14375.9Standard non polar33892256
Daunorubicin,5TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C15012.1Standard polar33892256
Daunorubicin,5TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13994.9Semi standard non polar33892256
Daunorubicin,5TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14334.8Standard non polar33892256
Daunorubicin,5TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14914.0Standard polar33892256
Daunorubicin,5TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4121.7Semi standard non polar33892256
Daunorubicin,5TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4472.2Standard non polar33892256
Daunorubicin,5TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4844.0Standard polar33892256
Daunorubicin,5TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14089.7Semi standard non polar33892256
Daunorubicin,5TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14391.2Standard non polar33892256
Daunorubicin,5TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C15185.6Standard polar33892256
Daunorubicin,5TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14073.9Semi standard non polar33892256
Daunorubicin,5TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14423.9Standard non polar33892256
Daunorubicin,5TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C15023.9Standard polar33892256
Daunorubicin,5TMS,isomer #16C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14077.0Semi standard non polar33892256
Daunorubicin,5TMS,isomer #16C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14348.4Standard non polar33892256
Daunorubicin,5TMS,isomer #16C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14967.6Standard polar33892256
Daunorubicin,5TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4061.4Semi standard non polar33892256
Daunorubicin,5TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4417.2Standard non polar33892256
Daunorubicin,5TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4806.3Standard polar33892256
Daunorubicin,5TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14009.1Semi standard non polar33892256
Daunorubicin,5TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14327.1Standard non polar33892256
Daunorubicin,5TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C15161.2Standard polar33892256
Daunorubicin,5TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4109.0Semi standard non polar33892256
Daunorubicin,5TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4476.5Standard non polar33892256
Daunorubicin,5TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O5057.3Standard polar33892256
Daunorubicin,5TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13985.7Semi standard non polar33892256
Daunorubicin,5TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14294.9Standard non polar33892256
Daunorubicin,5TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14910.7Standard polar33892256
Daunorubicin,5TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4086.5Semi standard non polar33892256
Daunorubicin,5TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4431.2Standard non polar33892256
Daunorubicin,5TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4838.2Standard polar33892256
Daunorubicin,5TMS,isomer #7C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14055.9Semi standard non polar33892256
Daunorubicin,5TMS,isomer #7C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14340.7Standard non polar33892256
Daunorubicin,5TMS,isomer #7C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C15170.5Standard polar33892256
Daunorubicin,5TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13997.4Semi standard non polar33892256
Daunorubicin,5TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14379.2Standard non polar33892256
Daunorubicin,5TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14971.5Standard polar33892256
Daunorubicin,5TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4118.2Semi standard non polar33892256
Daunorubicin,5TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4516.7Standard non polar33892256
Daunorubicin,5TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4901.7Standard polar33892256
Daunorubicin,1TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4430.4Semi standard non polar33892256
Daunorubicin,1TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4428.9Semi standard non polar33892256
Daunorubicin,1TBDMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4421.8Semi standard non polar33892256
Daunorubicin,1TBDMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4450.2Semi standard non polar33892256
Daunorubicin,1TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14378.3Semi standard non polar33892256
Daunorubicin,1TBDMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4431.7Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4578.0Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4576.5Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #11C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14537.1Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4553.2Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #13C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14560.1Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4590.8Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #15C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14527.3Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4597.3Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4574.2Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4549.2Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14524.5Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4563.1Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4595.7Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4578.9Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #8C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14531.3Semi standard non polar33892256
Daunorubicin,2TBDMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4578.8Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4714.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #10C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14614.1Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4751.7Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4732.9Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #13C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14681.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4726.2Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #15C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14678.3Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4698.2Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #17C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14639.6Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4757.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #19C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14672.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4672.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4682.0Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #21C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14635.6Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #22COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4746.7Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #23C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14653.1Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #24COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4776.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #25C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14745.5Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14626.0Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4673.1Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4706.3Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14648.6Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4697.2Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #8C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14632.1Semi standard non polar33892256
Daunorubicin,3TBDMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4648.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Daunorubicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200300000-b86566e84001e30da3772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Daunorubicin GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-9200135000-1c14f3df000eec1088992017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Daunorubicin 40V, Positive-QTOFsplash10-00di-0229100000-35f2df54929348a28ee42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Daunorubicin 10V, Positive-QTOFsplash10-03k9-0419110000-70d2a081fbad20bd67d72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Daunorubicin 20V, Positive-QTOFsplash10-00di-0219100000-b592d3a84cac9ef0b6cd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 10V, Positive-QTOFsplash10-01sj-0009280000-938bd3eaade51c04aafd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 20V, Positive-QTOFsplash10-001i-0319000000-543d7f990f443c45a59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 40V, Positive-QTOFsplash10-001i-5119000000-a692f22291ba5dcb08082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 10V, Negative-QTOFsplash10-004i-1104190000-47330bcd3826d8820bc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 20V, Negative-QTOFsplash10-002b-2109420000-a7be1508cced736226fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 40V, Negative-QTOFsplash10-0002-3109100000-13452a25c0c03df2d3192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 10V, Positive-QTOFsplash10-03e9-0409240000-c2e5b799e5c588ee6f3e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 20V, Positive-QTOFsplash10-03di-2709330000-ed3234db0e99dfed2fef2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 40V, Positive-QTOFsplash10-03e9-4922200000-c1091039c837788e6ffc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 10V, Negative-QTOFsplash10-004i-0009000000-294a27e0915e38aa66fa2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 20V, Negative-QTOFsplash10-0fuj-0009000000-92a5bfac85109e9f056c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daunorubicin 40V, Negative-QTOFsplash10-0301-0009010000-08c42b7b4f498ddf12ce2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00694 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00694 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00694
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00043440
Chemspider ID28163
KEGG Compound IDC01907
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDaunorubicin
METLIN IDNot Available
PubChem Compound30323
PDB IDDM1
ChEBI ID41977
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 16 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Xanthine dehydrogenase/oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:
XDH
Uniprot ID:
P47989
Molecular weight:
146422.99
References
  1. Yee SB, Pritsos CA: Comparison of oxygen radical generation from the reductive activation of doxorubicin, streptonigrin, and menadione by xanthine oxidase and xanthine dehydrogenase. Arch Biochem Biophys. 1997 Nov 15;347(2):235-41. [PubMed:9367530 ]
  2. Yee SB, Pritsos CA: Reductive activation of doxorubicin by xanthine dehydrogenase from EMT6 mouse mammary carcinoma tumors. Chem Biol Interact. 1997 May 2;104(2-3):87-101. [PubMed:9212777 ]
Enzyme Details
2. NADPH--cytochrome P450 reductase
General function:
Involved in oxidoreductase activity
Specific function:
This enzyme is required for electron transfer from NADP to cytochrome P450 in microsomes. It can also provide electron transfer to heme oxygenase and cytochrome B5.
Gene Name:
POR
Uniprot ID:
P16435
Molecular weight:
77047.575
References
  1. Bachur NR, Gordon SL, Gee MV, Kon H: NADPH cytochrome P-450 reductase activation of quinone anticancer agents to free radicals. Proc Natl Acad Sci U S A. 1979 Feb;76(2):954-7. [PubMed:34156 ]
  2. Di Re J, Lee C, Riddick DS: Lack of mechanism-based inactivation of rat hepatic microsomal cytochromes P450 by doxorubicin. Can J Physiol Pharmacol. 1999 Aug;77(8):589-97. [PubMed:10543722 ]
Enzyme Details
3. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 1B1
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:
CYP1B1
Uniprot ID:
Q16678
Molecular weight:
60845.33
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Wang T, Chen FY, Han JY, Shao NX, Ou-Yuang RR: [Study of CYP3A5 in drug resistance mechanisms in acute leukemia]. Zhonghua Xue Ye Xue Za Zhi. 2003 Jun;24(6):286-9. [PubMed:12859862 ]
Enzyme Details
6. Cytochrome P450 1A1
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP1A1
Uniprot ID:
P04798
Molecular weight:
58164.815
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
7. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. DNA topoisomerase 2-beta
General function:
Involved in sequence-specific DNA binding transcription factor activity
Specific function:
Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks. Indirectly ivolved in vitamin D- coupled transcription regulation via its association with the WINAC complex, a chromatin-remodeling complex recruited by vitamin D receptor (VDR), which is required for the ligand-bound VDR- mediated transrepression of the CYP27B1 gene
Gene Name:
TOP2B
Uniprot ID:
Q02880
Molecular weight:
183265.8
References
  1. Aubel-Sadron G, Londos-Gagliardi D: Daunorubicin and doxorubicin, anthracycline antibiotics, a physicochemical and biological review. Biochimie. 1984 May;66(5):333-52. [PubMed:6380596 ]
  2. Zunino F, Capranico G: DNA topoisomerase II as the primary target of anti-tumor anthracyclines. Anticancer Drug Des. 1990 Nov;5(4):307-17. [PubMed:1963303 ]
Enzyme Details
9. DNA topoisomerase 2-alpha
General function:
Involved in sequence-specific DNA binding transcription factor activity
Specific function:
Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:
TOP2A
Uniprot ID:
P11388
Molecular weight:
174383.9
References
  1. Aubel-Sadron G, Londos-Gagliardi D: Daunorubicin and doxorubicin, anthracycline antibiotics, a physicochemical and biological review. Biochimie. 1984 May;66(5):333-52. [PubMed:6380596 ]
  2. Zunino F, Capranico G: DNA topoisomerase II as the primary target of anti-tumor anthracyclines. Anticancer Drug Des. 1990 Nov;5(4):307-17. [PubMed:1963303 ]

Transporters

Enzyme Details
1. Canalicular multispecific organic anion transporter 1
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Tang F, Horie K, Borchardt RT: Are MDCK cells transfected with the human MRP2 gene a good model of the human intestinal mucosa? Pharm Res. 2002 Jun;19(6):773-9. [PubMed:12134946 ]
Enzyme Details
2. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Loe DW, Almquist KC, Cole SP, Deeley RG: ATP-dependent 17 beta-estradiol 17-(beta-D-glucuronide) transport by multidrug resistance protein (MRP). Inhibition by cholestatic steroids. J Biol Chem. 1996 Apr 19;271(16):9683-9. [PubMed:8621644 ]
  2. Heijn M, Hooijberg JH, Scheffer GL, Szabo G, Westerhoff HV, Lankelma J: Anthracyclines modulate multidrug resistance protein (MRP) mediated organic anion transport. Biochim Biophys Acta. 1997 May 22;1326(1):12-22. [PubMed:9188796 ]
  3. Priebe W, Krawczyk M, Kuo MT, Yamane Y, Savaraj N, Ishikawa T: Doxorubicin- and daunorubicin-glutathione conjugates, but not unconjugated drugs, competitively inhibit leukotriene C4 transport mediated by MRP/GS-X pump. Biochem Biophys Res Commun. 1998 Jun 29;247(3):859-63. [PubMed:9647783 ]
  4. Godinot N, Iversen PW, Tabas L, Xia X, Williams DC, Dantzig AH, Perry WL 3rd: Cloning and functional characterization of the multidrug resistance-associated protein (MRP1/ABCC1) from the cynomolgus monkey. Mol Cancer Ther. 2003 Mar;2(3):307-16. [PubMed:12657726 ]
  5. Nunoya K, Grant CE, Zhang D, Cole SP, Deeley RG: Molecular cloning and pharmacological characterization of rat multidrug resistance protein 1 (mrp1). Drug Metab Dispos. 2003 Aug;31(8):1016-26. [PubMed:12867490 ]
  6. Versantvoort CH, Broxterman HJ, Lankelma J, Feller N, Pinedo HM: Competitive inhibition by genistein and ATP dependence of daunorubicin transport in intact MRP overexpressing human small cell lung cancer cells. Biochem Pharmacol. 1994 Sep 15;48(6):1129-36. [PubMed:7945406 ]
  7. Yazaki K, Yamanaka N, Masuno T, Konagai S, Shitan N, Kaneko S, Ueda K, Sato F: Heterologous expression of a mammalian ABC transporter in plant and its application to phytoremediation. Plant Mol Biol. 2006 Jun;61(3):491-503. [PubMed:16830181 ]
  8. Stride BD, Grant CE, Loe DW, Hipfner DR, Cole SP, Deeley RG: Pharmacological characterization of the murine and human orthologs of multidrug-resistance protein in transfected human embryonic kidney cells. Mol Pharmacol. 1997 Sep;52(3):344-53. [PubMed:9281595 ]
  9. Nabekura T, Yamaki T, Hiroi T, Ueno K, Kitagawa S: Inhibition of anticancer drug efflux transporter P-glycoprotein by rosemary phytochemicals. Pharmacol Res. 2010 Mar;61(3):259-63. doi: 10.1016/j.phrs.2009.11.010. Epub 2009 Nov 26. [PubMed:19944162 ]
  10. Renes J, de Vries EG, Nienhuis EF, Jansen PL, Muller M: ATP- and glutathione-dependent transport of chemotherapeutic drugs by the multidrug resistance protein MRP1. Br J Pharmacol. 1999 Feb;126(3):681-8. [PubMed:10188979 ]
  11. Hooijberg JH, Pinedo HM, Vrasdonk C, Priebe W, Lankelma J, Broxterman HJ: The effect of glutathione on the ATPase activity of MRP1 in its natural membranes. FEBS Lett. 2000 Mar 3;469(1):47-51. [PubMed:10708754 ]
  12. Marbeuf-Gueye C, Salerno M, Quidu P, Garnier-Suillerot A: Inhibition of the P-glycoprotein- and multidrug resistance protein-mediated efflux of anthracyclines and calceinacetoxymethyl ester by PAK-104P. Eur J Pharmacol. 2000 Mar 17;391(3):207-16. [PubMed:10729360 ]
  13. Evers R, Kool M, Smith AJ, van Deemter L, de Haas M, Borst P: Inhibitory effect of the reversal agents V-104, GF120918 and Pluronic L61 on MDR1 Pgp-, MRP1- and MRP2-mediated transport. Br J Cancer. 2000 Aug;83(3):366-74. [PubMed:10917553 ]
  14. Evers R, de Haas M, Sparidans R, Beijnen J, Wielinga PR, Lankelma J, Borst P: Vinblastine and sulfinpyrazone export by the multidrug resistance protein MRP2 is associated with glutathione export. Br J Cancer. 2000 Aug;83(3):375-83. [PubMed:10917554 ]
Enzyme Details
3. Multidrug resistance-associated protein 6
General function:
Involved in ATP binding
Specific function:
May participate directly in the active transport of drugs into subcellular organelles or influence drug distribution indirectly. Transports glutathione conjugates as leukotriene-c4 (LTC4) and N-ethylmaleimide S-glutathione (NEM-GS)
Gene Name:
ABCC6
Uniprot ID:
O95255
Molecular weight:
164904.8
References
  1. Belinsky MG, Chen ZS, Shchaveleva I, Zeng H, Kruh GD: Characterization of the drug resistance and transport properties of multidrug resistance protein 6 (MRP6, ABCC6). Cancer Res. 2002 Nov 1;62(21):6172-7. [PubMed:12414644 ]
Enzyme Details
4. Bile salt export pump
General function:
Involved in ATP binding
Specific function:
Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:
ABCB11
Uniprot ID:
O95342
Molecular weight:
146405.8
References
  1. Wang EJ, Casciano CN, Clement RP, Johnson WW: Fluorescent substrates of sister-P-glycoprotein (BSEP) evaluated as markers of active transport and inhibition: evidence for contingent unequal binding sites. Pharm Res. 2003 Apr;20(4):537-44. [PubMed:12739759 ]
  2. Lecureur V, Sun D, Hargrove P, Schuetz EG, Kim RB, Lan LB, Schuetz JD: Cloning and expression of murine sister of P-glycoprotein reveals a more discriminating transporter than MDR1/P-glycoprotein. Mol Pharmacol. 2000 Jan;57(1):24-35. [PubMed:10617675 ]
Enzyme Details
5. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Zhou G, Kuo MT: Wild-type p53-mediated induction of rat mdr1b expression by the anticancer drug daunorubicin. J Biol Chem. 1998 Jun 19;273(25):15387-94. [PubMed:9624121 ]
  2. Gao J, Murase O, Schowen RL, Aube J, Borchardt RT: A functional assay for quantitation of the apparent affinities of ligands of P-glycoprotein in Caco-2 cells. Pharm Res. 2001 Feb;18(2):171-6. [PubMed:11405287 ]
  3. Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
  4. Tang F, Horie K, Borchardt RT: Are MDCK cells transfected with the human MDR1 gene a good model of the human intestinal mucosa? Pharm Res. 2002 Jun;19(6):765-72. [PubMed:12134945 ]
  5. Takara K, Tanigawara Y, Komada F, Nishiguchi K, Sakaeda T, Okumura K: Cellular pharmacokinetic aspects of reversal effect of itraconazole on P-glycoprotein-mediated resistance of anticancer drugs. Biol Pharm Bull. 1999 Dec;22(12):1355-9. [PubMed:10746169 ]
  6. Tang F, Ouyang H, Yang JZ, Borchardt RT: Bidirectional transport of rhodamine 123 and Hoechst 33342, fluorescence probes of the binding sites on P-glycoprotein, across MDCK-MDR1 cell monolayers. J Pharm Sci. 2004 May;93(5):1185-94. [PubMed:15067695 ]
  7. Adachi Y, Suzuki H, Sugiyama Y: Comparative studies on in vitro methods for evaluating in vivo function of MDR1 P-glycoprotein. Pharm Res. 2001 Dec;18(12):1660-8. [PubMed:11785684 ]
  8. Lecureur V, Sun D, Hargrove P, Schuetz EG, Kim RB, Lan LB, Schuetz JD: Cloning and expression of murine sister of P-glycoprotein reveals a more discriminating transporter than MDR1/P-glycoprotein. Mol Pharmacol. 2000 Jan;57(1):24-35. [PubMed:10617675 ]
  9. Takara K, Sakaeda T, Kakumoto M, Tanigawara Y, Kobayashi H, Okumura K, Ohnishi N, Yokoyama T: Effects of alpha-adrenoceptor antagonist doxazosin on MDR1-mediated multidrug resistance and transcellular transport. Oncol Res. 2009;17(11-12):527-33. [PubMed:19806783 ]
  10. Borska S, Sopel M, Chmielewska M, Zabel M, Dziegiel P: Quercetin as a potential modulator of P-glycoprotein expression and function in cells of human pancreatic carcinoma line resistant to daunorubicin. Molecules. 2010 Feb 9;15(2):857-70. doi: 10.3390/molecules15020857. [PubMed:20335952 ]
  11. Perez-Victoria JM, Chiquero MJ, Conseil G, Dayan G, Di Pietro A, Barron D, Castanys S, Gamarro F: Correlation between the affinity of flavonoids binding to the cytosolic site of Leishmania tropica multidrug transporter and their efficiency to revert parasite resistance to daunomycin. Biochemistry. 1999 Feb 9;38(6):1736-43. [PubMed:10026252 ]
  12. Pallis M, Turzanski J, Harrison G, Wheatley K, Langabeer S, Burnett AK, Russell NH: Use of standardized flow cytometric determinants of multidrug resistance to analyse response to remission induction chemotherapy in patients with acute myeloblastic leukaemia. Br J Haematol. 1999 Feb;104(2):307-12. [PubMed:10050713 ]
  13. Chiodini B, Bassan R, Barbui T: Cellular uptake and antiproliferative effects of therapeutic concentrations of idarubicin or daunorubicin and their alcohol metabolites, with or without cyclosporin A, in MDR1+ human leukemic cells. Leuk Lymphoma. 1999 May;33(5-6):485-97. [PubMed:10342576 ]
  14. Romsicki Y, Sharom FJ: The membrane lipid environment modulates drug interactions with the P-glycoprotein multidrug transporter. Biochemistry. 1999 May 25;38(21):6887-96. [PubMed:10346910 ]
  15. Hiessbock R, Wolf C, Richter E, Hitzler M, Chiba P, Kratzel M, Ecker G: Synthesis and in vitro multidrug resistance modulating activity of a series of dihydrobenzopyrans and tetrahydroquinolines. J Med Chem. 1999 Jun 3;42(11):1921-6. [PubMed:10354400 ]
Enzyme Details
6. ATP-binding cassette sub-family G member 2
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5
References
  1. Janvilisri T, Venter H, Shahi S, Reuter G, Balakrishnan L, van Veen HW: Sterol transport by the human breast cancer resistance protein (ABCG2) expressed in Lactococcus lactis. J Biol Chem. 2003 Jun 6;278(23):20645-51. Epub 2003 Mar 28. [PubMed:12668685 ]
  2. Ozvegy C, Litman T, Szakacs G, Nagy Z, Bates S, Varadi A, Sarkadi B: Functional characterization of the human multidrug transporter, ABCG2, expressed in insect cells. Biochem Biophys Res Commun. 2001 Jul 6;285(1):111-7. [PubMed:11437380 ]
  3. Nakanishi T, Doyle LA, Hassel B, Wei Y, Bauer KS, Wu S, Pumplin DW, Fang HB, Ross DD: Functional characterization of human breast cancer resistance protein (BCRP, ABCG2) expressed in the oocytes of Xenopus laevis. Mol Pharmacol. 2003 Dec;64(6):1452-62. [PubMed:14645676 ]
Enzyme Details
7. Solute carrier family 22 member 2
General function:
Involved in ion transmembrane transporter activity
Specific function:
Mediates tubular uptake of organic compounds from circulation. Mediates the influx of agmatine, dopamine, noradrenaline (norepinephrine), serotonin, choline, famotidine, ranitidine, histamin, creatinine, amantadine, memantine, acriflavine, 4-[4-(dimethylamino)-styryl]-N-methylpyridinium ASP, amiloride, metformin, N-1-methylnicotinamide (NMN), tetraethylammonium (TEA), 1-methyl-4-phenylpyridinium (MPP), cimetidine, cisplatin and oxaliplatin. Cisplatin may develop a nephrotoxic action. Transport of creatinine is inhibited by fluoroquinolones such as DX-619 and LVFX. This transporter is a major determinant of the anticancer activity of oxaliplatin and may contribute to antitumor specificity
Gene Name:
SLC22A2
Uniprot ID:
O15244
Molecular weight:
62564.0
References
  1. Pan BF, Sweet DH, Pritchard JB, Chen R, Nelson JA: A transfected cell model for the renal toxin transporter, rOCT2. Toxicol Sci. 1999 Feb;47(2):181-6. [PubMed:10220855 ]

Only showing the first 10 proteins. There are 16 proteins in total.

Show all enzymes and transporters