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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:32:38 UTC

Update Date

2021-09-26 22:59:40 UTC

HMDB ID

HMDB0249058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoylstaurosporine

Description

Benzoylstaurosporine, also known as midostaurin or PKC 412, belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review a significant number of articles have been published on Benzoylstaurosporine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoylstaurosporine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoylstaurosporine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004261506172D          

 43 51  0  0  0  0            999 V2000
    4.3442    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0254712
     RDKit          3D
Midostaurin
 73 81  0  0  0  0  0  0  0  0999 V2000
    0.7963   -2.0806    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.9981    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9421    0.5409    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.2018   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.0050   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 73  1  0
M  END

  Mrv1533004261506172D          

 43 51  0  0  0  0            999 V2000
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    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -1.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
  8 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249058

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)N(C)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)

> <INCHI_KEY>
BMGQWWVMWDBQGC-UHFFFAOYSA-N

> <FORMULA>
C35H30N4O4

> <MOLECULAR_WEIGHT>
570.649

> <EXACT_MASS>
570.226705462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.673994310817996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.433789877666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.065738937255482

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447765289163765

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8340940415404176

> <JCHEM_POLAR_SURFACE_AREA>
77.73

> <JCHEM_REFRACTIVITY>
162.60849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254712
     RDKit          3D
Midostaurin
 73 81  0  0  0  0  0  0  0  0999 V2000
    0.7963   -2.0806    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.9981    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.0053   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.1722   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    0.2961    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.5409    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.2018   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.0050   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    0.2776   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    0.1271   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874    0.1795   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883    0.3870    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487    0.5366    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    0.4833    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    1.4092   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    1.2753   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    0.0821   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -1.0686   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.1459   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.3621   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.5638   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -3.8384   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -4.9446   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -4.7843    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -3.4894    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.4462    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -1.0951    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -0.3691    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.0152    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    1.6602   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    2.9678   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    4.1477   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    5.3500   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    5.3380   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    4.1203   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    2.9495   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.6999   -0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    0.9078   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.4666   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    1.5046    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    2.6438    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    0.3572    1.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -0.8482    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -2.1122    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -3.0489    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.8525    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -1.9250   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.0567   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.2878    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.5093    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.6070    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.0393   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191    0.0572   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    0.4228    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    0.6985    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    0.6065    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    2.2914   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.3919    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    2.0460   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -2.7817   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -2.6777   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.6401   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -4.0003   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -5.9206   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -5.6172    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -3.3430    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    4.2638    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    6.3088   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    6.2478   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    4.1079   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.3531    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -1.3677    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894   -1.4838    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 18  3  1  0
 39 20  1  0
 14  9  1  0
 37 16  1  0
 26 21  1  0
 39 27  1  0
 43 28  1  0
 38 30  1  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 42 71  1  0
 43 72  1  0
 43 73  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.109   1.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.568   9.511   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.500  -2.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.160  -3.014   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.546  -2.344   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.047  -4.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.320  -5.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.207  -6.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.821  -7.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.547  -6.756   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.660  -5.220   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.691  -0.699   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.073  -0.019   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   25                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   27                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   15    8                                                  
CONECT   28   17   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   16   31                                                  
CONECT   31   30                                                            
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42    3   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

COMPND    HMDB0249058
HETATM    1  C1  UNL     1       2.912   1.655  -2.470  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.860   0.816  -2.229  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.489   0.689  -0.896  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.030  -0.729  -0.482  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.154  -1.217  -1.117  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.889  -1.813  -2.467  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.499  -1.307  -0.738  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.230  -1.937  -1.633  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.251  -0.874   0.392  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.547  -1.399   0.631  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.341  -0.979   1.659  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.917  -0.017   2.520  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.677   0.523   2.334  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.867   0.086   1.273  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.876  -1.749  -0.283  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.095  -1.268   0.669  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.193   0.100   0.627  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.141   0.611  -0.684  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.304  -0.285  -1.832  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.009   1.415  -0.547  1.00  0.00           N  
HETATM   21  C16 UNL     1      -1.273   2.646  -0.961  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.442   3.597  -1.472  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.969   4.823  -1.836  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.319   5.063  -1.677  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.171   4.109  -1.162  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.623   2.894  -0.806  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.188   1.778  -0.277  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.452   1.340   0.063  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.703   0.060   0.551  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.676  -0.865   0.732  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.548  -2.114   1.229  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.480  -3.011   1.703  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.990  -4.245   2.154  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.646  -4.543   2.124  1.00  0.00           C  
HETATM   35  C30 UNL     1      -1.729  -3.609   1.636  1.00  0.00           C  
HETATM   36  C31 UNL     1      -2.216  -2.407   1.198  1.00  0.00           C  
HETATM   37  N3  UNL     1      -1.485  -1.372   0.689  1.00  0.00           N  
HETATM   38  C32 UNL     1      -2.441  -0.420   0.393  1.00  0.00           C  
HETATM   39  C33 UNL     1      -2.183   0.853  -0.106  1.00  0.00           C  
HETATM   40  C34 UNL     1      -6.129  -0.056   0.786  1.00  0.00           C  
HETATM   41  O4  UNL     1      -6.842  -0.979   1.210  1.00  0.00           O  
HETATM   42  N4  UNL     1      -6.725   1.207   0.421  1.00  0.00           N  
HETATM   43  C35 UNL     1      -5.702   2.119  -0.027  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.071   1.642  -3.587  1.00  0.00           H  
HETATM   45  H2  UNL     1       2.688   2.694  -2.206  1.00  0.00           H  
HETATM   46  H3  UNL     1       3.874   1.298  -2.037  1.00  0.00           H  
HETATM   47  H4  UNL     1       2.168   1.412  -0.363  1.00  0.00           H  
HETATM   48  H5  UNL     1       2.374  -0.502   0.598  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.118  -2.590  -2.335  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.665  -1.070  -3.218  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.788  -2.368  -2.826  1.00  0.00           H  
HETATM   52  H9  UNL     1       6.933  -2.168  -0.024  1.00  0.00           H  
HETATM   53  H10 UNL     1       8.338  -1.387   1.839  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.505   0.354   3.353  1.00  0.00           H  
HETATM   55  H12 UNL     1       5.309   1.285   2.994  1.00  0.00           H  
HETATM   56  H13 UNL     1       3.939   0.608   1.200  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.472  -2.548   0.328  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.634  -2.369  -1.118  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.213  -1.499   1.773  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.855   0.479  -2.515  1.00  0.00           H  
HETATM   61  H18 UNL     1       0.445  -0.563  -2.577  1.00  0.00           H  
HETATM   62  H19 UNL     1      -1.127  -0.949  -1.641  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.590   3.416  -1.590  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.314   5.580  -2.241  1.00  0.00           H  
HETATM   65  H22 UNL     1      -2.733   6.018  -1.960  1.00  0.00           H  
HETATM   66  H23 UNL     1      -4.232   4.238  -1.015  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.525  -2.825   1.744  1.00  0.00           H  
HETATM   68  H25 UNL     1      -4.662  -4.990   2.537  1.00  0.00           H  
HETATM   69  H26 UNL     1      -2.243  -5.489   2.467  1.00  0.00           H  
HETATM   70  H27 UNL     1      -0.676  -3.839   1.611  1.00  0.00           H  
HETATM   71  H28 UNL     1      -7.733   1.471   0.457  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.878   2.433  -1.074  1.00  0.00           H  
HETATM   73  H30 UNL     1      -5.674   3.044   0.583  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4   18   47
CONECT    4    5   15   48
CONECT    5    6    7
CONECT    6   49   50   51
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   52
CONECT   11   12   12   53
CONECT   12   13   54
CONECT   13   14   14   55
CONECT   14   56
CONECT   15   16   57   58
CONECT   16   17   37   59
CONECT   17   18
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   21   39
CONECT   21   22   22   26
CONECT   22   23   63
CONECT   23   24   24   64
CONECT   24   25   65
CONECT   25   26   26   66
CONECT   26   27
CONECT   27   28   28   39
CONECT   28   29   43
CONECT   29   30   30   40
CONECT   30   31   38
CONECT   31   32   32   36
CONECT   32   33   67
CONECT   33   34   34   68
CONECT   34   35   69
CONECT   35   36   36   70
CONECT   36   37
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   41   42
CONECT   42   43   71
CONECT   43   72   73
END

HMDB0254712
     RDKit          3D
Midostaurin
 73 81  0  0  0  0  0  0  0  0999 V2000
    0.7963   -2.0806    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.9981    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.0053   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.1722   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    0.2961    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.5409    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.2018   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.0050   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    0.2776   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    0.1271   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874    0.1795   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883    0.3870    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487    0.5366    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    0.4833    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    1.4092   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    1.2753   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    0.0821   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -1.0686   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.1459   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.3621   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.5638   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -3.8384   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -4.9446   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -4.7843    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -3.4894    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.4462    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -1.0951    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -0.3691    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.0152    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    1.6602   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    2.9678   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    4.1477   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    5.3500   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    5.3380   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    4.1203   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    2.9495   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.6999   -0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    0.9078   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.4666   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    1.5046    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    2.6438    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    0.3572    1.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -0.8482    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -2.1122    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -3.0489    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.8525    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -1.9250   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.0567   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.2878    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.5093    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.6070    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.0393   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191    0.0572   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    0.4228    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    0.6985    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    0.6065    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    2.2914   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.3919    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    2.0460   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -2.7817   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -2.6777   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.6401   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -4.0003   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -5.9206   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -5.6172    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -3.3430    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    4.2638    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    6.3088   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    6.2478   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    4.1079   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.3531    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -1.3677    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894   -1.4838    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 18  3  1  0
 39 20  1  0
 14  9  1  0
 37 16  1  0
 26 21  1  0
 39 27  1  0
 43 28  1  0
 38 30  1  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 42 71  1  0
 43 72  1  0
 43 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Midostaurin	HMDB
PKC 412	HMDB
N-((9S,10R,11R,13R)-10-Methoxy-9-methyl-1-oxo-2,3,10,11,12,13-hexahydro-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-LM)pyrrolo(3,4-J)(1,7)benzodiazonin-11-yl)-N-methylbenzamide	HMDB
PKC-412	HMDB
4'-N-Benzoyl staurosporine	HMDB
4'-N-Benzoylstaurosporine	HMDB
Rydapt	MeSH
Benzoylstaurosporine	MeSH

Chemical Formula

C₃₅H₃₀N₄O₄

Average Molecular Weight

570.649

Monoisotopic Molecular Weight

570.226705462

IUPAC Name

N-{3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

Traditional Name

N-{3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

CAS Registry Number

Not Available

SMILES

COC1C(CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)N(C)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)

InChI Key

BMGQWWVMWDBQGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Isoindolone
Benzamide
Benzoic acid or derivatives
Isoindole or derivatives
Isoindoline
Indole
Benzoyl
Monocyclic benzene moiety
Oxane
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254712)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.52	ALOGPS
logP	5.43	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	162.61 m³·mol⁻¹	ChemAxon
Polarizability	61.67 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	266.785	30932474
DeepCCS	[M+Na]+	241.219	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoylstaurosporine,1TMS,isomer #1	COC1C(N(C)C(=O)C2=CC=CC=C2)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5000.0	Semi standard non polar	33892256
Benzoylstaurosporine,1TMS,isomer #1	COC1C(N(C)C(=O)C2=CC=CC=C2)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4283.7	Standard non polar	33892256
Benzoylstaurosporine,1TMS,isomer #1	COC1C(N(C)C(=O)C2=CC=CC=C2)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5774.5	Standard polar	33892256
Benzoylstaurosporine,1TBDMS,isomer #1	COC1C(N(C)C(=O)C2=CC=CC=C2)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5161.8	Semi standard non polar	33892256
Benzoylstaurosporine,1TBDMS,isomer #1	COC1C(N(C)C(=O)C2=CC=CC=C2)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4492.3	Standard non polar	33892256
Benzoylstaurosporine,1TBDMS,isomer #1	COC1C(N(C)C(=O)C2=CC=CC=C2)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5843.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylstaurosporine 10V, Positive-QTOF	splash10-00di-0200090000-960992e9dc3ce3825eaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylstaurosporine 20V, Positive-QTOF	splash10-00di-0201490000-5b93d650c600fb8c6c30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylstaurosporine 40V, Positive-QTOF	splash10-01t9-6317190000-a98c2afdd78c7ecc57e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylstaurosporine 10V, Negative-QTOF	splash10-014i-0000090000-a45d758b9cacf5e86a5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylstaurosporine 20V, Negative-QTOF	splash10-00or-0206090000-d341d105a4840a2c6900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylstaurosporine 40V, Negative-QTOF	splash10-004i-6109810000-f5306763532008c7a625	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19416722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16760627

PDB ID

Not Available

ChEBI ID

91464

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzoylstaurosporine (HMDB0249058)

MOL for HMDB0249058 (Benzoylstaurosporine)

3D MOL for HMDB0249058 (Benzoylstaurosporine)

3D SDF for HMDB0249058 (Benzoylstaurosporine)

3D-SDF for HMDB0249058 (Benzoylstaurosporine)

PDB for HMDB0249058 (Benzoylstaurosporine)

3D PDB for HMDB0249058 (Benzoylstaurosporine)

SMILES for HMDB0249058 (Benzoylstaurosporine)

INCHI for HMDB0249058 (Benzoylstaurosporine)

Structure for HMDB0249058 (Benzoylstaurosporine)

3D Structure for HMDB0249058 (Benzoylstaurosporine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra