NP-MRD: Showing NP-Card for Dictyodendrin B (NP0068716)

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Record Information

Version

2.0

Created at

2022-04-28 13:58:40 UTC

Updated at

2022-04-28 13:58:40 UTC

NP-MRD ID

NP0068716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dictyodendrin B

Description

[8-Hydroxy-4-(4-hydroxybenzoyl)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-5,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]Hexadeca-1,3,6,8,11(16),12,14-heptaen-12-yl]oxidanesulfonic acid belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Dictyodendrin B is found in Dictyodendrilla verongiformis. Based on a literature review very few articles have been published on [8-hydroxy-4-(4-hydroxybenzoyl)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-5,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]Hexadeca-1,3,6,8,11(16),12,14-heptaen-12-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215582D          

 54 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282215582D          

 54 61  0  0  0  0            999 V2000
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    3.6859    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2672    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    3.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    2.4102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    3.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    2.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    2.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -0.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    3.9133    0.0000 O   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
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  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  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
  1 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCN2C(C(=O)C3=CC=C(O)C=C3)=C(C3=C2C(=C(O)C2=C3C3=C(N2)C(OS(O)(=O)=O)=CC=C3)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30N2O10S/c44-26-12-4-22(5-13-26)20-21-43-38-33(24-8-16-28(46)17-9-24)41(49)37-34(30-2-1-3-31(36(30)42-37)53-54(50,51)52)35(38)32(23-6-14-27(45)15-7-23)39(43)40(48)25-10-18-29(47)19-11-25/h1-19,42,44-47,49H,20-21H2,(H,50,51,52)

> <INCHI_KEY>
VAAPUJDOWGMLIU-UHFFFAOYSA-N

> <FORMULA>
C41H30N2O10S

> <MOLECULAR_WEIGHT>
742.76

> <EXACT_MASS>
742.162116348

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
76.73657567527104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-hydroxy-2-(4-hydroxybenzoyl)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-3H,6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
7.803557679

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7147587917182925

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5049653784089623

> <JCHEM_PKA_STRONGEST_BASIC>
-5.848807860024398

> <JCHEM_POLAR_SURFACE_AREA>
202.54

> <JCHEM_REFRACTIVITY>
201.42559999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-2-(4-hydroxybenzoyl)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.696   3.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.880   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.648   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.232   1.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.048   3.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.280   4.214   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.096   5.743   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.537   3.587   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.787   2.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.835   1.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.381  -0.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.880  -0.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.168   0.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.286   1.899   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.762   3.027   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -0.308   4.499   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       0.145   5.971   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.780   4.953   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.163   4.045   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.146  -0.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.686  -0.278   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.140   1.194   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.597   1.692   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.894   3.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.352   3.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.649   5.212   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.106   5.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.266   4.697   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.969   3.186   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.512   2.688   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.723   5.195   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.610  -1.510   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.005  -2.926   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.139  -1.326   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.744   0.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.273   0.275   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.197  -0.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.592  -2.373   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.063  -2.558   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.726  -0.773   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.260  -1.561   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.908  -2.958   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.022  -4.218   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.488  -4.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.840  -2.683   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.726  -1.423   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.602  -5.339   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.928   4.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.744   6.062   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.976   6.986   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.392   6.381   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.576   4.852   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.344   3.928   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.624   7.305   0.000  0.00  0.00           O+0
CONECT    1    2    6   48                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    3   21   41                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21    2   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   21   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   20   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48    1   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Value	Source
[8-Hydroxy-4-(4-hydroxybenzoyl)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-5,10-diazatetracyclo[7.7.0.0,.0,]hexadeca-1,3,6,8,11(16),12,14-heptaen-12-yl]oxidanesulfonate	Generator
[8-Hydroxy-4-(4-hydroxybenzoyl)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-5,10-diazatetracyclo[7.7.0.0,.0,]hexadeca-1,3,6,8,11(16),12,14-heptaen-12-yl]oxidanesulphonate	Generator
[8-Hydroxy-4-(4-hydroxybenzoyl)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-5,10-diazatetracyclo[7.7.0.0,.0,]hexadeca-1,3,6,8,11(16),12,14-heptaen-12-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₁H₃₀N₂O₁₀S

Average Mass

742.7600 Da

Monoisotopic Mass

742.16212 Da

IUPAC Name

[5-hydroxy-2-(4-hydroxybenzoyl)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-3H,6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

Traditional Name

[5-hydroxy-2-(4-hydroxybenzoyl)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2C(C(=O)C3=CC=C(O)C=C3)=C(C3=C2C(=C(O)C2=C3C3=C(N2)C(OS(O)(=O)=O)=CC=C3)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C41H30N2O10S/c44-26-12-4-22(5-13-26)20-21-43-38-33(24-8-16-28(46)17-9-24)41(49)37-34(30-2-1-3-31(36(30)42-37)53-54(50,51)52)35(38)32(23-6-14-27(45)15-7-23)39(43)40(48)25-10-18-29(47)19-11-25/h1-19,42,44-47,49H,20-21H2,(H,50,51,52)

InChI Key

VAAPUJDOWGMLIU-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
Dictyodendrilla verongiformis	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Pyrrolocarbazole
Carbazole
Aryl-phenylketone
Indolecarboxylic acid derivative
3-phenylpyrrole
Arylsulfate
N-alkylindole
Hydroxyindole
Indole
Benzoyl
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Pyrrole
Ketone
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
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	4.12	ALOGPS
logP	7.8	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	201.43 m³·mol⁻¹	ChemAxon
Polarizability	76.74 Å³	ChemAxon
Number of Rings	8	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

C00026752

Chemspider ID

8615426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10440005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dictyodendrin B (NP0068716)

MOL for NP0068716 (Dictyodendrin B)

3D MOL for NP0068716 (Dictyodendrin B)

3D SDF for NP0068716 (Dictyodendrin B)

3D-SDF for NP0068716 (Dictyodendrin B)

PDB for NP0068716 (Dictyodendrin B)

3D PDB for NP0068716 (Dictyodendrin B)

SMILES for NP0068716 (Dictyodendrin B)

INCHI for NP0068716 (Dictyodendrin B)

Structure for NP0068716 (Dictyodendrin B)

3D Structure for NP0068716 (Dictyodendrin B)