NP-MRD: Showing NP-Card for Verticillin B (NP0067735)

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Record Information

Version

2.0

Created at

2022-04-28 12:35:14 UTC

Updated at

2022-04-28 12:35:15 UTC

NP-MRD ID

NP0067735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verticillin B

Description

(1S,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3R,11S,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-triene-13,17-dione belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Verticillin B is found in Verticillium sp. Based on a literature review very few articles have been published on (1S,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3R,11S,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-triene-13,17-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282214352D          

 47 56  0  0  1  0            999 V2000
    3.3938    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.4522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7214    2.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1081    2.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    1.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0728    0.9681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6455    0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    2.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1901    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    3.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.3485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    1.6354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9166    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -0.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -0.0740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035   -0.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.7646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4094    1.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8191    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2921   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.2165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    0.4965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 17 22  1  1  0  0  0
 16 23  1  0  0  0  0
  7 24  1  6  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  1  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 40 45  1  6  0  0  0
 45 46  1  0  0  0  0
 39 47  1  0  0  0  0
M  END


  Mrv1652304282214352D          

 47 56  0  0  1  0            999 V2000
    3.3938    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.4522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7214    2.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1081    2.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    1.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0728    0.9681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6455    0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    2.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1901    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    3.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.3485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    1.6354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9166    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -0.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -0.0740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035   -0.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.7646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4094    1.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8191    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2921   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.2165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    0.4965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 17 22  1  1  0  0  0
 16 23  1  0  0  0  0
  7 24  1  6  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  1  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 40 45  1  6  0  0  0
 45 46  1  0  0  0  0
 39 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)[C@]23SS[C@]1(C)C(=O)N2[C@@H]1NC2=C(C=CC=C2)[C@@]1([C@@H]3O)[C@@]12[C@H](O)[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@@H]1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19-,20-,25+,26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
YABFNIMWFFFBHC-SMCPGGGZSA-N

> <FORMULA>
C30H28N6O7S4

> <MOLECULAR_WEIGHT>
712.83

> <EXACT_MASS>
712.090231962

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.335   4.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.656   2.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.512   1.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.047   2.316   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.726   3.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.870   4.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.187   2.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.813   4.118   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.668   5.148   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.414   4.207   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.880   2.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.469   1.807   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.672   0.126   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.502   1.944   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.163   0.340   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      13.595   3.266   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.146   4.880   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.555   5.511   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.522   7.147   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      11.783   4.384   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0      12.260   3.053   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      14.294   6.025   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.277   3.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.646   1.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.178   1.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.498  -0.398   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.963  -0.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.107   0.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.787   1.664   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.322   2.139   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.165  -1.168   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.020  -0.138   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.420  -0.227   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.954   1.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.364   2.173   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.129   3.687   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.331   2.036   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.106   3.545   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       2.238   0.714   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.688  -0.901   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.279  -1.532   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.374  -3.169   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0       4.050  -0.404   0.000  0.00  0.00           S+0
HETATM   44  S   UNK     0       3.574   0.927   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0       1.518  -2.088   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.300  -3.672   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.578   0.483   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8   12   24                                             
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8   11   18                                                  
CONECT   11   10   12   14   21                                             
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   20   22                                             
CONECT   18   17   10   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   11                                                       
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24    7   25   32   35                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   26   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   37   44                                             
CONECT   35   34   24   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41   43   45                                             
CONECT   41   40   33   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   34                                                       
CONECT   45   40   46                                                       
CONECT   46   45                                                            
CONECT   47   39                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₇S₄

Average Mass

712.8300 Da

Monoisotopic Mass

712.09023 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23SS[C@]1(C)C(=O)N2[C@@H]1NC2=C(C=CC=C2)[C@@]1([C@@H]3O)[C@@]12[C@H](O)[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@@H]1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19-,20-,25+,26-,27-,28-,29-,30-/m0/s1

InChI Key

YABFNIMWFFFBHC-SMCPGGGZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Verticillium sp.	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Epipolythiodioxopiperazine
Alpha-amino acid or derivatives
Thiodioxopiperazine
Dihydroindole
Indole
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
N-methylpiperazine
Secondary aliphatic/aromatic amine
Dithiazinane
Benzenoid
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary alcohol
Organic disulfide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162845612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Verticillin B (NP0067735)

MOL for NP0067735 (Verticillin B)

3D MOL for NP0067735 (Verticillin B)

3D SDF for NP0067735 (Verticillin B)

3D-SDF for NP0067735 (Verticillin B)

PDB for NP0067735 (Verticillin B)

3D PDB for NP0067735 (Verticillin B)

SMILES for NP0067735 (Verticillin B)

INCHI for NP0067735 (Verticillin B)

Structure for NP0067735 (Verticillin B)

3D Structure for NP0067735 (Verticillin B)