NP-MRD: Showing NP-Card for Dictyodendrin E (NP0068719)

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Record Information

Version

2.0

Created at

2022-04-28 13:58:52 UTC

Updated at

2022-04-28 13:58:53 UTC

NP-MRD ID

NP0068719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dictyodendrin E

Description

[(4Z)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-8-oxo-5,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]Hexadeca-1(9),2,6,11(16),12,14-hexaen-12-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pyrrolocarbazoles. Pyrrolocarbazoles are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole. Dictyodendrin E is found in Dictyodendrilla verongiformis. Based on a literature review very few articles have been published on [(4Z)-3,7-bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-8-oxo-5,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]Hexadeca-1(9),2,6,11(16),12,14-hexaen-12-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215582D          

 53 60  0  0  0  0            999 V2000
    3.5872    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.2124    1.4380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282215582D          

 53 60  0  0  0  0            999 V2000
    3.5872    1.9333    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
   -1.2124    1.4380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    2.2423    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
    4.6127   -0.8089    0.0000 C   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
    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
    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  2  0  0  0  0
  2  3  1  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  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 26 29  1  0  0  0  0
 21 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
  1 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCN2\C(=C/C3=CC=C(O)C=C3)C(=C3C4=C(NC5=C(OS(O)(=O)=O)C=CC=C45)C(=O)C(=C23)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30N2O9S/c44-27-12-4-23(5-13-27)20-21-43-32(22-24-6-14-28(45)15-7-24)34(25-8-16-29(46)17-9-25)37-36-31-2-1-3-33(52-53(49,50)51)38(31)42-39(36)41(48)35(40(37)43)26-10-18-30(47)19-11-26/h1-19,22,42,44-47H,20-21H2,(H,49,50,51)/b32-22-

> <INCHI_KEY>
JGDFZUNSYXMKBD-JDCMOKTRSA-N

> <FORMULA>
C41H30N2O9S

> <MOLECULAR_WEIGHT>
726.76

> <EXACT_MASS>
726.167201728

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
74.6657120154349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.2323452313733725

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.50859527139552

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.860135052269002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7404852456482613

> <JCHEM_POLAR_SURFACE_AREA>
180.61999999999998

> <JCHEM_REFRACTIVITY>
202.14029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methylidene]-5-oxo-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      -2.263   2.684   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      -3.764   2.341   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.920   1.183   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.606   4.186   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  C   UNK     0       8.610  -1.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.139  -1.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.744   0.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.273   0.275   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.197  -0.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.592  -2.373   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.063  -2.558   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.726  -0.773   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       8.140   1.194   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.597   1.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.894   3.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.352   3.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.649   5.212   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.106   5.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.266   4.697   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.969   3.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.512   2.688   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.723   5.195   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.260  -1.561   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.908  -2.958   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.022  -4.218   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.488  -4.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.840  -2.683   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.726  -1.423   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.602  -5.339   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.928   4.533   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.744   6.062   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.976   6.986   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.392   6.381   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.576   4.852   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.344   3.928   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.624   7.305   0.000  0.00  0.00           O+0
CONECT    1    2    6   47                                                  
CONECT    2    1    3   30                                                  
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   40                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   21    2   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   20   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43                                                            
CONECT   47    1   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
[(4Z)-3,7-Bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-8-oxo-5,10-diazatetracyclo[7.7.0.0,.0,]hexadeca-1(9),2,6,11(16),12,14-hexaen-12-yl]oxidanesulfonate	Generator
[(4Z)-3,7-Bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-8-oxo-5,10-diazatetracyclo[7.7.0.0,.0,]hexadeca-1(9),2,6,11(16),12,14-hexaen-12-yl]oxidanesulphonate	Generator
[(4Z)-3,7-Bis(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-8-oxo-5,10-diazatetracyclo[7.7.0.0,.0,]hexadeca-1(9),2,6,11(16),12,14-hexaen-12-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₁H₃₀N₂O₉S

Average Mass

726.7600 Da

Monoisotopic Mass

726.16720 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2\C(=C/C3=CC=C(O)C=C3)C(=C3C4=C(NC5=C(OS(O)(=O)=O)C=CC=C45)C(=O)C(=C23)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C41H30N2O9S/c44-27-12-4-23(5-13-27)20-21-43-32(22-24-6-14-28(45)15-7-24)34(25-8-16-29(46)17-9-25)37-36-31-2-1-3-33(52-53(49,50)51)38(31)42-39(36)41(48)35(40(37)43)26-10-18-30(47)19-11-26/h1-19,22,42,44-47H,20-21H2,(H,49,50,51)/b32-22-

InChI Key

JGDFZUNSYXMKBD-JDCMOKTRSA-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 pyrrolocarbazoles. Pyrrolocarbazoles are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Pyrrolocarbazoles

Alternative Parents

Substituents

Pyrrolocarbazole
3-phenylpyrrole
Arylsulfate
Indole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Pyrrole
Organic sulfuric acid or derivatives
Ketone
Azacycle
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	4.33	ALOGPS
logP	5.23	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	180.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.14 m³·mol⁻¹	ChemAxon
Polarizability	74.67 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

C00026755

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

135476012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dictyodendrin E (NP0068719)

MOL for NP0068719 (Dictyodendrin E)

3D MOL for NP0068719 (Dictyodendrin E)

3D SDF for NP0068719 (Dictyodendrin E)

3D-SDF for NP0068719 (Dictyodendrin E)

PDB for NP0068719 (Dictyodendrin E)

3D PDB for NP0068719 (Dictyodendrin E)

SMILES for NP0068719 (Dictyodendrin E)

INCHI for NP0068719 (Dictyodendrin E)

Structure for NP0068719 (Dictyodendrin E)

3D Structure for NP0068719 (Dictyodendrin E)