NP-MRD: Showing NP-Card for Dictyodendrin D (NP0068718)

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Record Information

Version

2.0

Created at

2022-04-28 13:58:49 UTC

Updated at

2022-04-28 13:58:49 UTC

NP-MRD ID

NP0068718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dictyodendrin D

Description

Dictyodendrin D is found in Dictyodendrilla verongiformis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215582D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282215582D          

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    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
    8.5824    3.5926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919    3.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    3.7519    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
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=C2C3=C(NC4=C(OS(O)(=O)=O)C=CC=C34)C(=O)C(=C2N(CCC2=CC=C(OS(O)(=O)=O)C=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24N2O12S2/c37-21-10-6-19(7-11-21)26-29-28-24-2-1-3-25(48-50(44,45)46)30(24)35-31(28)33(39)27(20-8-12-22(38)13-9-20)32(29)36(34(26)40)17-16-18-4-14-23(15-5-18)47-49(41,42)43/h1-15,35,37-38H,16-17H2,(H,41,42,43)(H,44,45,46)

> <INCHI_KEY>
VEAAXVGAJDOEQK-UHFFFAOYSA-N

> <FORMULA>
C34H24N2O12S2

> <MOLECULAR_WEIGHT>
716.69

> <EXACT_MASS>
716.077066569

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
69.50951211520106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1,4-bis(4-hydroxyphenyl)-2,5-dioxo-3-{2-[4-(sulfooxy)phenyl]ethyl}-2H,3H,5H,6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.21811623242933875

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7053492559934051

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3001600208784767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5515022863851518

> <JCHEM_POLAR_SURFACE_AREA>
220.82999999999996

> <JCHEM_REFRACTIVITY>
179.45129999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,4-bis(4-hydroxyphenyl)-2,5-dioxo-3-{2-[4-(sulfooxy)phenyl]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      -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  O   UNK     0       8.610  -1.510   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.140   1.194   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.597   1.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.894   3.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.352   3.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.649   5.212   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.106   5.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.266   4.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.969   3.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.512   2.688   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.723   5.195   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      16.020   6.706   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      16.318   8.217   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.532   6.409   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.509   7.004   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.260  -1.561   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.908  -2.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.022  -4.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.488  -4.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.840  -2.683   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.726  -1.423   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.602  -5.339   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.928   4.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.744   6.062   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.976   6.986   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.392   6.381   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.576   4.852   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.344   3.928   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.624   7.305   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   23                                                  
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   37                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    2   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   20   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40                                                            
CONECT   44    1   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄N₂O₁₂S₂

Average Mass

716.6900 Da

Monoisotopic Mass

716.07707 Da

IUPAC Name

[1,4-bis(4-hydroxyphenyl)-2,5-dioxo-3-{2-[4-(sulfooxy)phenyl]ethyl}-2H,3H,5H,6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

Traditional Name

[1,4-bis(4-hydroxyphenyl)-2,5-dioxo-3-{2-[4-(sulfooxy)phenyl]ethyl}-6H-pyrrolo[2,3-c]carbazol-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C2C3=C(NC4=C(OS(O)(=O)=O)C=CC=C34)C(=O)C(=C2N(CCC2=CC=C(OS(O)(=O)=O)C=C2)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H24N2O12S2/c37-21-10-6-19(7-11-21)26-29-28-24-2-1-3-25(48-50(44,45)46)30(24)35-31(28)33(39)27(20-8-12-22(38)13-9-20)32(29)36(34(26)40)17-16-18-4-14-23(15-5-18)47-49(41,42)43/h1-15,35,37-38H,16-17H2,(H,41,42,43)(H,44,45,46)

InChI Key

VEAAXVGAJDOEQK-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

Classification

Not classified

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	1.03	ALOGPS
logP	0.22	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	220.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.45 m³·mol⁻¹	ChemAxon
Polarizability	69.51 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Not Available

Showing NP-Card for Dictyodendrin D (NP0068718)

MOL for NP0068718 (Dictyodendrin D)

3D MOL for NP0068718 (Dictyodendrin D)

3D SDF for NP0068718 (Dictyodendrin D)

3D-SDF for NP0068718 (Dictyodendrin D)

PDB for NP0068718 (Dictyodendrin D)

3D PDB for NP0068718 (Dictyodendrin D)

SMILES for NP0068718 (Dictyodendrin D)

INCHI for NP0068718 (Dictyodendrin D)

Structure for NP0068718 (Dictyodendrin D)

3D Structure for NP0068718 (Dictyodendrin D)