NP-MRD: Showing NP-Card for 14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione (NP0143689)

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Record Information

Version

2.0

Created at

2022-09-01 22:30:56 UTC

Updated at

2022-09-01 22:30:56 UTC

NP-MRD ID

NP0143689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

Description

14-(Hydroxymethyl)-3-(3-{[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)-18-methyl-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. 14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione is found in Chaetomium cochliodes. Based on a literature review very few articles have been published on 14-(hydroxymethyl)-3-(3-{[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)-18-methyl-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 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200302D          

 49 57  0  0  0  0            999 V2000
    8.4381   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -1.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.7827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7301    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7 38  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 79 87  0  0  0  0  0  0  0  0999 V2000
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 34 70  1  0
M  END


  Mrv1652309022200302D          

 49 57  0  0  0  0            999 V2000
    8.4381   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -1.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.7827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    3.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -0.3663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    0.2698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    0.3480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -0.1774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394   -0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -0.1538    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 10 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  7 38  1  0  0  0  0
 33 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C23CC4(C(NC5=CC=CC=C45)N2C(=O)C1(CO)SS3)N1C=C(CC23SSSSC(CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3

> <INCHI_KEY>
DVPMWXWNYJCZHY-UHFFFAOYSA-N

> <FORMULA>
C31H30N6O6S6

> <MOLECULAR_WEIGHT>
774.98

> <EXACT_MASS>
774.055109754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
74.74453976658432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.814203320000001

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.779543089070192

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751921327001224

> <JCHEM_PKA_STRONGEST_BASIC>
1.0339424001723085

> <JCHEM_POLAR_SURFACE_AREA>
138.66000000000003

> <JCHEM_REFRACTIVITY>
194.07319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      15.751  -4.412   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      15.030  -3.051   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.496  -3.198   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.045  -4.670   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.309  -2.217   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.949  -2.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.644  -2.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.538  -0.585   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.044  -0.211   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.468   1.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.218   0.253   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.739   0.834   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       3.488   1.461   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       3.594   2.852   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       2.384   3.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.363   4.705   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.851   6.166   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.129   3.836   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.684   5.273   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.215   2.473   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.836   2.622   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.977   3.657   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.313   2.892   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.776   3.374   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.925   2.348   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.610   0.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.148   0.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.999   1.385   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.917   1.939   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.402   1.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.951   0.561   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.368  -0.864   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.226  -1.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.710  -1.782   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.181  -3.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.170  -4.409   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.687  -4.143   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.215  -2.696   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      12.163  -0.684   0.000  0.00  0.00           S+0
HETATM   40  S   UNK     0      13.144   0.504   0.000  0.00  0.00           S+0
HETATM   41  S   UNK     0      14.677   0.650   0.000  0.00  0.00           S+0
HETATM   42  S   UNK     0      15.864  -0.331   0.000  0.00  0.00           S+0
HETATM   43  C   UNK     0      16.010  -1.864   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.483  -2.316   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.610  -1.267   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.747  -1.673   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.790  -0.134   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      13.513  -1.791   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      13.181  -0.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11   21   28                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   20   31                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18   29                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   10                                                  
CONECT   29   15   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   32                                                  
CONECT   32   31                                                            
CONECT   33    9   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    7   33                                                  
CONECT   39    5   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    2   44   46                                             
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₀N₆O₆S₆

Average Mass

774.9800 Da

Monoisotopic Mass

774.05511 Da

IUPAC Name

14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C23CC4(C(NC5=CC=CC=C45)N2C(=O)C1(CO)SS3)N1C=C(CC23SSSSC(CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3

InChI Key

DVPMWXWNYJCZHY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium cochliodes	LOTUS Database	35616633

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
N-alkylindole
3-alkylindole
Epipolythiodioxopiperazine
Alpha-amino acid or derivatives
Thiodioxopiperazine
Dihydroindole
Indole
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
N-methylpiperazine
Secondary aliphatic/aromatic amine
Dithiazinane
Benzenoid
Substituted pyrrole
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
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
logP	2.92	ALOGPS
logP	4.81	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	1.03	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	194.07 m³·mol⁻¹	ChemAxon
Polarizability	74.74 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

163063284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione (NP0143689)

MOL for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D MOL for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D SDF for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D-SDF for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

PDB for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D PDB for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

SMILES for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

INCHI for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-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 for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D Structure for NP0143689 (14-(hydroxymethyl)-3-(3-{[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)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)