NP-MRD: Showing NP-Card for {5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (NP0328974)

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Record Information

Version

2.0

Created at

2022-09-12 12:54:31 UTC

Updated at

2022-09-12 12:54:32 UTC

NP-MRD ID

NP0328974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Description

{5-[4-(3,4-Dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. {5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid is found in Iotrochota baculifera. {5-[4-(3,4-Dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514302D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191514302D          

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    4.1467   -3.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    3.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.6395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    5.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    4.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    4.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.1710    0.0000 C   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
 17 24  1  0  0  0  0
 14 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  0  0  0  0
 11 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 38 44  2  0  0  0  0
 33 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCN2C(=O)C(=C3C2=C(C(=O)C2=CC(O)=C(O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(OS(O)(=O)=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H23NO12S/c34-18-5-1-15(2-6-18)9-10-33-30-28(16-3-7-21(35)23(37)11-16)31(40)20-14-25(39)24(38)13-19(20)29(30)27(32(33)41)17-4-8-22(36)26(12-17)45-46(42,43)44/h1-8,11-14,34-39H,9-10H2,(H,42,43,44)

> <INCHI_KEY>
LGEAHYIUKRJGBC-UHFFFAOYSA-N

> <FORMULA>
C32H23NO12S

> <MOLECULAR_WEIGHT>
645.59

> <EXACT_MASS>
645.094096359

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
63.69921725313015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.0997794072334908

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.648907979788409

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.275905871743629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544767513592213

> <JCHEM_POLAR_SURFACE_AREA>
222.35999999999996

> <JCHEM_REFRACTIVITY>
164.43819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      12.326  -6.562   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.150  -5.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.701  -6.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.525  -5.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.798  -3.580   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.622  -2.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.719  -0.076   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.141   2.271   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.228  -3.205   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.745   0.674   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.289   3.388   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.307  -3.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.846  -3.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.657  -4.370   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.929  -5.727   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.741  -7.036   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.390  -5.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.662  -7.132   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.579  -4.466   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.039   3.538   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.561   3.968   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.193   5.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.305   6.529   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.938   8.025   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.784   6.099   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.896   7.165   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0       6.529   8.660   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0       6.162  10.156   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.024   9.028   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.033   8.293   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.151   4.604   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.247  -3.058   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.423  -4.053   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   12   17                                                  
CONECT   25   14   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25                                                       
CONECT   33   11   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   33                                                       
CONECT   45    5   46                                                       
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonate	Generator
{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulphonate	Generator
{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₂H₂₃NO₁₂S

Average Mass

645.5900 Da

Monoisotopic Mass

645.09410 Da

IUPAC Name

{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2C(=O)C(=C3C2=C(C(=O)C2=CC(O)=C(O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(OS(O)(=O)=O)=C2)C=C1

InChI Identifier

InChI=1S/C32H23NO12S/c34-18-5-1-15(2-6-18)9-10-33-30-28(16-3-7-21(35)23(37)11-16)31(40)20-14-25(39)24(38)13-19(20)29(30)27(32(33)41)17-4-8-22(36)26(12-17)45-46(42,43)44/h1-8,11-14,34-39H,9-10H2,(H,42,43,44)

InChI Key

LGEAHYIUKRJGBC-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
Iotrochota baculifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Phenylsulfate
Arylsulfate
Indole or derivatives
Aryl ketone
Phenoxy compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Pyrroline
Vinylogous amide
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Ketone
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
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	2.89	ALOGPS
logP	2.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.44 m³·mol⁻¹	ChemAxon
Polarizability	63.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (NP0328974)

MOL for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D MOL for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D SDF for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D-SDF for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

PDB for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D PDB for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

SMILES for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

INCHI for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

Structure for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D Structure for NP0328974 ({5-[4-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxobenzo[e]indol-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)