MiMeDB: Showing metabocard for Chaetocochin J (MMDBc0001141)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:44:37 UTC

Update Date

2022-08-31 06:17:38 UTC

Metabolite ID

MMDBc0001141

Metabolite Identification

Common Name

Chaetocochin J

Description

CHEMBL3590502 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. CHEMBL3590502 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120442D          

 49 56  0  0  1  0            999 V2000
   -0.3439    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675   -3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    4.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -4.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    3.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    2.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8941   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -1.7848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3107   -3.7766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4131    2.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    2.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -2.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -3.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    2.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    4.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -5.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.7848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -3.7766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -2.3682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.1932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  1  0  0  0
 30 27  1  0  0  0  0
 31 16  1  1  0  0  0
 31 28  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33  1  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34  2  1  0  0  0  0
 34 28  1  0  0  0  0
 34 30  1  0  0  0  0
 35  3  1  0  0  0  0
 35 27  1  0  0  0  0
 35 31  1  0  0  0  0
 36 14  1  0  0  0  0
 36 21  1  0  0  0  0
 36 29  1  0  0  0  0
 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 24  2  0  0  0  0
 41 25  2  0  0  0  0
 42 27  2  0  0  0  0
 43 28  2  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 23  1  0  0  0  0
 26 49  1  1  0  0  0
M  END


  Mrv1652305142120442D          

 49 56  0  0  1  0            999 V2000
   -0.3439    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675   -3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    4.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -4.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    3.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    2.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8941   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -1.7848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3107   -3.7766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4131    2.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    2.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -2.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -3.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    2.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    4.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -5.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.7848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -3.7766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -2.3682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.1932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  1  0  0  0
 30 27  1  0  0  0  0
 31 16  1  1  0  0  0
 31 28  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33  1  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34  2  1  0  0  0  0
 34 28  1  0  0  0  0
 34 30  1  0  0  0  0
 35  3  1  0  0  0  0
 35 27  1  0  0  0  0
 35 31  1  0  0  0  0
 36 14  1  0  0  0  0
 36 21  1  0  0  0  0
 36 29  1  0  0  0  0
 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 24  2  0  0  0  0
 41 25  2  0  0  0  0
 42 27  2  0  0  0  0
 43 28  2  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 23  1  0  0  0  0
 26 49  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001141

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12NC3=CC=CC=C3C1(C=C1N2C(=O)C([H])(CO)N(C)C1=O)N1C=C(C[C@]23SSSS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N6O6S4/c1-33-23(15-38)25(41)37-22(24(33)40)13-29(19-9-5-6-10-20(19)32-26(29)37)36-14-17(18-8-4-7-11-21(18)36)12-30-27(42)35(3)31(16-39,28(43)34(30)2)45-47-46-44-30/h4-11,13-14,23,26,32,38-39H,12,15-16H2,1-3H3/t23?,26-,29?,30+,31+/m1/s1

> <INCHI_KEY>
DNOIOYRQDAJQMV-QMKBPJJVSA-N

> <FORMULA>
C31H30N6O6S4

> <MOLECULAR_WEIGHT>
710.86

> <EXACT_MASS>
710.110967406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
69.09570704540553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-(hydroxymethyl)-9-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-7,10,12,14-tetraene-3,6-dione

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.49501927

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.00780973901583

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298163602000992

> <JCHEM_PKA_STRONGEST_BASIC>
0.7725086667352803

> <JCHEM_POLAR_SURFACE_AREA>
138.66

> <JCHEM_REFRACTIVITY>
182.4023

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-(hydroxymethyl)-9-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-7,10,12,14-tetraene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.642   5.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.221  -4.556   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.206  -7.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.645  -1.618   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.501   1.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.373   2.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.131  -0.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.159  -1.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.966   1.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.710   3.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.131   1.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.750  -1.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.375   2.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.136   0.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.398   8.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.471  -8.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.698  -0.687   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.159  -0.727   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.303   2.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.175   4.033   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.645   0.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.437   3.909   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.111   6.689   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.902   4.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.646   6.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.786   4.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.136  -4.421   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.356  -5.810   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.826   3.201   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.047  -3.332   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.047  -7.050   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -8.238   5.255   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -2.239   5.420   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -8.356  -4.571   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -9.136  -5.961   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -6.867   1.662   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -5.309   5.178   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -0.935   8.779   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.770 -10.102   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.418   3.369   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.571   7.880   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.489  -3.334   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.252  -5.968   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      -6.507  -3.332   0.000  0.00  0.00           S+0
HETATM   45  S   UNK     0      -6.507  -7.050   0.000  0.00  0.00           S+0
HETATM   46  S   UNK     0      -5.418  -4.421   0.000  0.00  0.00           S+0
HETATM   47  S   UNK     0      -5.418  -5.961   0.000  0.00  0.00           S+0
HETATM   48  H   UNK     0      -1.575   6.802   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.746   6.280   0.000  0.00  0.00           H+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4    7    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11    7   21                                                       
CONECT   12   17   30                                                       
CONECT   13   22   29                                                       
CONECT   14   17   36                                                       
CONECT   15   23   38                                                       
CONECT   16   31   39                                                       
CONECT   17   12   14   18                                                  
CONECT   18    8   17   21                                                  
CONECT   19    9   20   29                                                  
CONECT   20   10   19   32                                                  
CONECT   21   11   18   36                                                  
CONECT   22   13   24   37                                                  
CONECT   23   15   25   33   48                                             
CONECT   24   22   33   40                                                  
CONECT   25   23   37   41                                                  
CONECT   26   29   32   37   49                                             
CONECT   27   30   35   42                                                  
CONECT   28   31   34   43                                                  
CONECT   29   13   19   26   36                                             
CONECT   30   12   27   34   44                                             
CONECT   31   16   28   35   45                                             
CONECT   32   20   26                                                       
CONECT   33    1   23   24                                                  
CONECT   34    2   28   30                                                  
CONECT   35    3   27   31                                                  
CONECT   36   14   21   29                                                  
CONECT   37   22   25   26                                                  
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   30   46                                                       
CONECT   45   31   47                                                       
CONECT   46   44   47                                                       
CONECT   47   45   46                                                       
CONECT   48   23                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₃₀N₆O₆S₄

Average Mass

710.86

Monoisotopic Mass

710.110967406

IUPAC Name

(1R)-4-(hydroxymethyl)-9-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-7,10,12,14-tetraene-3,6-dione

Traditional Name

(1R)-4-(hydroxymethyl)-9-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-7,10,12,14-tetraene-3,6-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12NC3=CC=CC=C3C1(C=C1N2C(=O)C([H])(CO)N(C)C1=O)N1C=C(C[C@]23SSSS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C31H30N6O6S4/c1-33-23(15-38)25(41)37-22(24(33)40)13-29(19-9-5-6-10-20(19)32-26(29)37)36-14-17(18-8-4-7-11-21(18)36)12-30-27(42)35(3)31(16-39,28(43)34(30)2)45-47-46-44-30/h4-11,13-14,23,26,32,38-39H,12,15-16H2,1-3H3/t23?,26-,29?,30+,31+/m1/s1

InChI Key

DNOIOYRQDAJQMV-QMKBPJJVSA-N

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	182.4 m³·mol⁻¹	ChemAxon
Polarizability	69.1 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59000439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122181662

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Chaetocochin J (MMDBc0001141)

MOL for #<Metabolite:0x00007fdb4017cbb8>

3D MOL for #<Metabolite:0x00007fdb4017cbb8>

3D SDF for #<Metabolite:0x00007fdb4017cbb8>

3D-SDF for #<Metabolite:0x00007fdb4017cbb8>

PDB for #<Metabolite:0x00007fdb4017cbb8>

3D PDB for #<Metabolite:0x00007fdb4017cbb8>

SMILES for #<Metabolite:0x00007fdb4017cbb8>

INCHI for #<Metabolite:0x00007fdb4017cbb8>

Structure for #<Metabolite:0x00007fdb4017cbb8>

3D Structure for #<Metabolite:0x00007fdb4017cbb8>