NP-MRD: Showing NP-Card for IIQ B (NP0015803)

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Record Information

Version

2.0

Created at

2021-01-06 00:57:54 UTC

Updated at

2021-07-15 17:20:59 UTC

NP-MRD ID

NP0015803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

IIQ B

Provided By

NPAtlas

Description

IIQ B belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. IIQ B is found in Streptomyces sp. CB01388. Based on a literature review very few articles have been published on IIQ B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117223D          

 42 45  0  0  0  0            999 V2000
   -1.2138   -0.0393   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2299   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.0991   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.3537    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.6242    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.5479    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.7762    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.1138    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.4794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.4986   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.1842   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.1919    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5887   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.0720    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.4474   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.2876    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.5165    3.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.0386    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.0830    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.3886    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.4325    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.6428    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.9467   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    0.5922   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8552   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2926   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2299   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.4519   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.3761   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.6529   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    1.0078   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.8646    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -2.8909    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -3.5189    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -1.7629   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    0.5651   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.4580   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.0894    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.1102    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.6392    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.0154   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.8979   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6  2  1  0  0  0  0
 12  7  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.2138   -0.0393   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2299   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.0991   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.3537    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.6242    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.5479    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.7762    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.1138    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.4794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.4986   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.1842   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.1919    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5887   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.0720    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.4474   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.2876    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.5165    3.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.0386    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.0830    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.3886    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.4325    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.6428    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.9467   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    0.5922   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8552   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2926   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2299   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.4519   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.3761   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.6529   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    1.0078   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.8646    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -2.8909    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -3.5189    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -1.7629   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    0.5651   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.4580   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.0894    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.1102    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.6392    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.0154   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.8979   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  6  2  1  0
 12  7  1  0
 26 18  1  0
 27  3  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
M  END


  Mrv1652306242117223D          

 42 45  0  0  0  0            999 V2000
   -1.2138   -0.0393   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2299   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.0991   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.3537    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.6242    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.5479    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.7762    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.1138    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.4794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.4986   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.1842   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.1919    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5887   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.0720    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.4474   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.2876    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.5165    3.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.0386    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.0830    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.3886    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.4325    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.6428    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.9467   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    0.5922   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8552   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2926   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2299   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.4519   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.3761   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.6529   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    1.0078   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.8646    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -2.8909    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -3.5189    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -1.7629   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    0.5651   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.4580   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.0894    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.1102    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.6392    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.0154   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.8979   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6  2  1  0  0  0  0
 12  7  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(O[H])=C2C(=O)C3=C(N(C([H])=C3C(=O)C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O6/c1-8-14-11(7-22(8)12-5-3-2-4-9(12)20(21)28)16(24)10-6-13(23)17(25)19(27)15(10)18(14)26/h2-7,23,25,27H,1H3,(H2,21,28)

> <INCHI_KEY>
AHHRHPVDJMCSOB-UHFFFAOYSA-N

> <FORMULA>
C20H14N2O6

> <MOLECULAR_WEIGHT>
378.34

> <EXACT_MASS>
378.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77389354610192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6,7,8-trihydroxy-1-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl}benzamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.6697303539999995

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.70348706123458

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9259735660166335

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6066769057344737

> <JCHEM_POLAR_SURFACE_AREA>
142.85000000000002

> <JCHEM_REFRACTIVITY>
111.07419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6,7,8-trihydroxy-1-methyl-4,9-dioxobenzo[f]isoindol-2-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.2138   -0.0393   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2299   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.0991   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.3537    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.6242    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.5479    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.7762    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.1138    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.4794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.4986   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.1842   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.1919    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5887   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.0720    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.4474   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.2876    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.5165    3.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.0386    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.0830    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.3886    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.4325    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.6428    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.9467   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    0.5922   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8552   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2926   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2299   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.4519   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.3761   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.6529   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    1.0078   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.8646    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -2.8909    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -3.5189    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -1.7629   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    0.5651   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.4580   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.0894    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.1102    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.6392    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.0154   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.8979   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  6  2  1  0
 12  7  1  0
 26 18  1  0
 27  3  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.214  -0.039  -2.216  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.839  -0.230  -0.792  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.449  -0.099  -0.317  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.363  -0.354   1.031  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.945  -0.624   1.321  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.698  -0.548   0.186  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.101  -0.776   0.105  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.516  -2.114   0.128  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.822  -2.479   0.059  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.790  -1.499  -0.038  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.372  -0.184  -0.060  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.048   0.192   0.009  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.688   1.589  -0.020  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.361   2.072   0.043  0.00  0.00           N+0
HETATM   15  O   UNK     0      -4.603   2.447  -0.108  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.587  -0.288   1.810  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.536  -0.517   3.046  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.875   0.039   1.188  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.993   0.083   1.989  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.252   0.389   1.456  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.371   0.433   2.261  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.338   0.643   0.112  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.547   0.947  -0.459  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.184   0.592  -0.689  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.348   0.855  -2.010  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.950   0.293  -0.166  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.736   0.230  -0.955  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.754   0.452  -2.183  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.252  -0.376  -2.416  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.551  -0.653  -2.881  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.078   1.008  -2.558  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.347  -0.865   2.292  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.769  -2.891   0.204  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.098  -3.519   0.081  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.844  -1.763  -0.095  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.174   0.565  -0.139  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.857   2.458  -0.811  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.793   2.089   0.914  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.974  -0.110   3.055  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.290   0.639   1.964  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.431   1.015  -0.015  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.783   0.898  -2.780  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7    2                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13    7                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   37   38                                                  
CONECT   15   13                                                            
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   40                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   41                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24   42                                                       
CONECT   26   24   27   18                                                  
CONECT   27   26   28    3                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

RDKit          3D

42 45  0  0  0  0  0  0  0  0999 V2000
   -1.2138   -0.0393   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.2299   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.0991   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.3537    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.6242    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.5479    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.7762    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.1138    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.4794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.4986   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.1842   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.1919    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5887   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.0720    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.4474   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.2876    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.5165    3.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.0386    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.0830    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.3886    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.4325    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.6428    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.9467   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    0.5922   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8552   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2926   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2299   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.4519   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.3761   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.6529   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    1.0078   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.8646    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -2.8909    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -3.5189    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -1.7629   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    0.5651   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.4580   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.0894    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.1102    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.6392    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.0154   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.8979   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  6  2  1  0
 12  7  1  0
 26 18  1  0
 27  3  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄N₂O₆

Average Mass

378.3400 Da

Monoisotopic Mass

378.08519 Da

IUPAC Name

2-{6,7,8-trihydroxy-1-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl}benzamide

Traditional Name

2-{6,7,8-trihydroxy-1-methyl-4,9-dioxobenzo[f]isoindol-2-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC1=C2C(=CN1C1=CC=CC=C1C(N)=O)C(=O)C1=CC(O)=C(O)C(O)=C1C2=O

InChI Identifier

InChI=1S/C20H14N2O6/c1-8-14-11(7-22(8)12-5-3-2-4-9(12)20(21)28)16(24)10-6-13(23)17(25)19(27)15(10)18(14)26/h2-7,23,25,27H,1H3,(H2,21,28)

InChI Key

AHHRHPVDJMCSOB-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces sp. CB01388	NPAtlas	27731333

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

1-phenylpyrrole
Naphthalene
Isoindolone
Isoindole or derivatives
Isoindole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Ketone
Azacycle
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.82	ALOGPS
logP	2.67	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.07 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021588

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for IIQ B (NP0015803)

MOL for NP0015803 (IIQ B)

3D MOL for NP0015803 (IIQ B)

3D SDF for NP0015803 (IIQ B)

3D-SDF for NP0015803 (IIQ B)

PDB for NP0015803 (IIQ B)

3D PDB for NP0015803 (IIQ B)

SMILES for NP0015803 (IIQ B)

INCHI for NP0015803 (IIQ B)

Structure for NP0015803 (IIQ B)

3D Structure for NP0015803 (IIQ B)