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Showing metabocard for Ruboxistaurin (HMDB0257357)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:17:30 UTC
Update Date2021-09-26 23:13:39 UTC
HMDB IDHMDB0257357
Secondary Accession NumbersNone
Metabolite Identification
Common NameRuboxistaurin
Description18-[(dimethylamino)methyl]-3-hydroxy-17-oxa-4,14,21-triazahexacyclo[19.6.1.1⁷,¹⁴.0²,⁶.0⁸,¹³.0²²,²⁷]nonacosa-1(28),2(6),3,7(29),8,10,12,22,24,26-decaen-5-one belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 18-[(dimethylamino)methyl]-3-hydroxy-17-oxa-4,14,21-triazahexacyclo[19.6.1.1⁷,¹⁴.0²,⁶.0⁸,¹³.0²²,²⁷]nonacosa-1(28),2(6),3,7(29),8,10,12,22,24,26-decaen-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ruboxistaurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ruboxistaurin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257357 (Ruboxistaurin)


  Mrv1652309112120172D          

 35 40  0  0  0  0            999 V2000
    8.9869    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    3.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516    0.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0257357 (Ruboxistaurin)

HMDB0257357
     RDKit          3D
Ruboxistaurin
 63 68  0  0  0  0  0  0  0  0999 V2000
    4.9546   -1.8681   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0257357 (Ruboxistaurin)


  Mrv1652309112120172D          

 35 40  0  0  0  0            999 V2000
    8.9869    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    3.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516    0.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1528    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549    2.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0257357

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)

> <INCHI_KEY>
ZCBUQCWBWNUWSU-UHFFFAOYSA-N

> <FORMULA>
C28H28N4O3

> <MOLECULAR_WEIGHT>
468.557

> <EXACT_MASS>
468.216140778

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.531216533056735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.978027707380154

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761605793692748

> <JCHEM_PKA_STRONGEST_BASIC>
8.746934687910876

> <JCHEM_POLAR_SURFACE_AREA>
68.5

> <JCHEM_REFRACTIVITY>
135.85120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257357 (Ruboxistaurin)

HMDB0257357
     RDKit          3D
Ruboxistaurin
 63 68  0  0  0  0  0  0  0  0999 V2000
    4.9546   -1.8681   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -0.5324   -0.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    0.2352   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1442   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.4380    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.6285    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.8032   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    1.8682   -0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.9604   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.5069   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.8091   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    3.8038    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    4.9893    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    5.1934    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    4.2173    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    3.0202   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.9131   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -0.3028    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.5936    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542   -1.6492    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229    0.5083   -0.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.4384   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    2.5691   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.1585    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.8172    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -1.8946    1.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -2.9530    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -4.2650    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -5.0899   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -4.6332   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -3.3538   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.5111    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -2.0083    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -1.5118    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.6199    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -2.5806   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -2.2270   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -1.8949    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972    1.3221   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    0.0363   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0827    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.3300   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    1.1570   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.8239    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    2.5641    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.5707    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    2.8178   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.1058   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -0.0692   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    3.5824    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    5.7670    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    6.1429    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    4.3834   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    0.5883   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.1862    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -4.5685    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -6.1157   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -5.2806   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -3.0342   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -1.6504    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -3.1044    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -1.1844   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.3753    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  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
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35  5  1  0
 16  8  1  0
 22 17  1  0
 32 24  1  0
 16 11  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 21 54  1  0
 25 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
M  END
Download

PDB for HMDB0257357 (Ruboxistaurin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.775   8.523   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      16.124   7.128   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.590   6.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.006   5.866   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.354   4.471   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.570   3.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.254   2.145   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.203   0.399   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      18.222  -0.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.881  -0.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.878  -0.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.458  -1.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.983  -1.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.929  -0.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.350   0.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.824   1.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.931  -2.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.426  -1.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.210  -0.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.799   0.569   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.627   1.569   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.159   3.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.352   4.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.849   4.796   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.315   0.763   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.838   1.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.721   0.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.082  -1.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.558  -1.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.675  -0.734   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.651  -3.131   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.119  -3.287   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      13.678  -4.279   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      15.087  -3.657   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.418  -4.431   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    8                                                  
CONECT   17   10   18   34                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5                                                       
CONECT   25   21   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   19                                                  
CONECT   31   18   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   17   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END
Download

3D PDB for HMDB0257357 (Ruboxistaurin)

COMPND    HMDB0257357
HETATM    1  C1  UNL     1       4.955  -1.868  -0.348  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.980  -0.532  -0.795  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.921   0.235  -0.004  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.732   0.144  -0.981  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.953   0.438   0.253  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.051   1.629   0.180  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.304   1.803  -1.129  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.138   1.868  -0.868  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.101   0.960  -1.036  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.249   1.507  -0.534  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.971   2.809  -0.045  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.739   3.804   0.556  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.171   4.989   0.928  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.805   5.193   0.698  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.049   4.217   0.108  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.627   3.020  -0.266  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.618   0.913  -0.377  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.789  -0.303   0.188  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.200  -0.594   0.282  1.00  0.00           C  
HETATM   20  O1  UNL     1      -5.754  -1.649   0.769  1.00  0.00           O  
HETATM   21  N3  UNL     1      -5.923   0.508  -0.263  1.00  0.00           N  
HETATM   22  C18 UNL     1      -4.929   1.438  -0.671  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.215   2.569  -1.221  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.599  -1.158   0.546  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.453  -0.817   1.202  1.00  0.00           C  
HETATM   26  N4  UNL     1      -0.662  -1.895   1.184  1.00  0.00           N  
HETATM   27  C21 UNL     1      -1.268  -2.953   0.532  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.843  -4.265   0.267  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.698  -5.090  -0.421  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.921  -4.633  -0.829  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.349  -3.354  -0.576  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.490  -2.511   0.121  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.735  -2.008   1.672  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.654  -1.512   0.547  1.00  0.00           C  
HETATM   35  O3  UNL     1       2.522  -0.620   1.007  1.00  0.00           O  
HETATM   36  H1  UNL     1       4.432  -2.581  -1.017  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.003  -2.227  -0.280  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.561  -1.895   0.695  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.697   1.322  -0.186  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.974   0.036  -0.292  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.816   0.083   1.080  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.141  -0.330  -1.791  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.007   1.157  -1.409  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.806   0.824   0.951  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.616   2.564   0.364  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.331   1.571   1.036  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.663   2.818  -1.534  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.717   1.106  -1.817  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.939  -0.069  -1.536  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.763   3.582   0.715  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.758   5.767   1.395  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.392   6.143   1.005  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.981   4.383  -0.060  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.952   0.588  -0.335  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.175   0.186   1.718  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.121  -4.569   0.609  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.386  -6.116  -0.638  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.616  -5.281  -1.379  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.308  -3.034  -0.927  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.966  -1.650   2.657  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.026  -3.104   1.758  1.00  0.00           H  
HETATM   62  H27 UNL     1       0.986  -1.184  -0.281  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.199  -2.375   0.091  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   35   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   16
CONECT    9   10   10   49
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   50
CONECT   13   14   14   51
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   17   18   18   22
CONECT   18   19   24
CONECT   19   20   20   21
CONECT   21   22   54
CONECT   22   23   23
CONECT   24   25   25   32
CONECT   25   26   55
CONECT   26   27   33
CONECT   27   28   28   32
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   31   58
CONECT   31   32   32   59
CONECT   33   34   60   61
CONECT   34   35   62   63
END
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SMILES for HMDB0257357 (Ruboxistaurin)

CN(C)CC1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C21
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INCHI for HMDB0257357 (Ruboxistaurin)

InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC28H28N4O3
Average Molecular Weight468.557
Monoisotopic Molecular Weight468.216140778
IUPAC Name18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
Traditional Name18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
CAS Registry NumberNot Available
SMILES
CN(C)CC1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C21
InChI Identifier
InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)
InChI KeyZCBUQCWBWNUWSU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolactams
Sub ClassNot Available
Direct ParentMacrolactams
Alternative Parents
Substituents
  • Macrolactam
  • Indole
  • Indole or derivatives
  • Maleimide
  • Benzenoid
  • Carboxylic acid imide
  • Dicarboximide
  • Heteroaromatic compound
  • Carboxylic acid imide, n-unsubstituted
  • Pyrroline
  • Pyrrole
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.66ALOGPS
logP2.98ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)8.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.5 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity135.85 m³·mol⁻¹ChemAxon
Polarizability51.53 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-234.54930932474
DeepCCS[M+Na]+209.97430932474
AllCCS[M+H]+213.332859911
AllCCS[M+H-H2O]+211.032859911
AllCCS[M+NH4]+215.332859911
AllCCS[M+Na]+215.932859911
AllCCS[M-H]-216.132859911
AllCCS[M+Na-2H]-216.632859911
AllCCS[M+HCOO]-217.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RuboxistaurinCN(C)CC1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C215623.3Standard polar33892256
RuboxistaurinCN(C)CC1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C213819.6Standard non polar33892256
RuboxistaurinCN(C)CC1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C214464.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ruboxistaurin,1TMS,isomer #1CN(C)CC1CCN2C=C(C3=C(C(=O)N([Si](C)(C)C)C3=O)C3=CN(CCO1)C1=CC=CC=C31)C1=CC=CC=C124241.4Semi standard non polar33892256
Ruboxistaurin,1TMS,isomer #1CN(C)CC1CCN2C=C(C3=C(C(=O)N([Si](C)(C)C)C3=O)C3=CN(CCO1)C1=CC=CC=C31)C1=CC=CC=C123836.8Standard non polar33892256
Ruboxistaurin,1TMS,isomer #1CN(C)CC1CCN2C=C(C3=C(C(=O)N([Si](C)(C)C)C3=O)C3=CN(CCO1)C1=CC=CC=C31)C1=CC=CC=C125198.4Standard polar33892256
Ruboxistaurin,1TBDMS,isomer #1CN(C)CC1CCN2C=C(C3=C(C(=O)N([Si](C)(C)C(C)(C)C)C3=O)C3=CN(CCO1)C1=CC=CC=C31)C1=CC=CC=C124457.2Semi standard non polar33892256
Ruboxistaurin,1TBDMS,isomer #1CN(C)CC1CCN2C=C(C3=C(C(=O)N([Si](C)(C)C(C)(C)C)C3=O)C3=CN(CCO1)C1=CC=CC=C31)C1=CC=CC=C124035.0Standard non polar33892256
Ruboxistaurin,1TBDMS,isomer #1CN(C)CC1CCN2C=C(C3=C(C(=O)N([Si](C)(C)C(C)(C)C)C3=O)C3=CN(CCO1)C1=CC=CC=C31)C1=CC=CC=C125217.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ruboxistaurin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9001200000-8de664bc7729e9a4cf3a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ruboxistaurin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8068036
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9892366
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. 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 ]