NP-MRD: Showing NP-Card for 3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione (NP0311780)

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Record Information

Version

2.0

Created at

2022-09-11 08:01:05 UTC

Updated at

2022-09-11 08:01:05 UTC

NP-MRD ID

NP0311780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

Description

3-[2-(2-{6-[2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. 3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione is found in Inonotus obliquus and Phellinus igniarius. 3-[2-(2-{6-[2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506542D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251506542D          

 46 51  0  0  0  0            999 V2000
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    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  7  1  4  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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=CC2=CC(O)=C(C(=O)O2)C2=CC(O)=C(O)C=C2C=CC2=CC3=C(C(=O)O2)C2=CC(O)=C(O)C=C2C(=O)O3)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H

> <INCHI_KEY>
ZNLSHKJBXWCRKW-UHFFFAOYSA-N

> <FORMULA>
C33H20O13

> <MOLECULAR_WEIGHT>
624.51

> <EXACT_MASS>
624.090390704

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
61.742605121115815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.386617734333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.427605724852186

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.788048891687812

> <JCHEM_PKA_STRONGEST_BASIC>
-6.181096719384773

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
166.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.034  -4.565   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494  -9.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724 -11.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184 -11.233   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.414 -12.567   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.414  -9.899   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.874  -9.899   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.184  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    3   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29                                                       
CONECT   36   32   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   31                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₀O₁₃

Average Mass

624.5100 Da

Monoisotopic Mass

624.09039 Da

IUPAC Name

3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

Traditional Name

3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=CC2=CC(O)=C(C(=O)O2)C2=CC(O)=C(O)C=C2C=CC2=CC3=C(C(=O)O2)C2=CC(O)=C(O)C=C2C(=O)O3)C=C1O

InChI Identifier

InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H

InChI Key

ZNLSHKJBXWCRKW-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
Inonotus obliquus	LOTUS Database	35616633
Phellinus igniarius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
2-benzopyran
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.3	ALOGPS
logP	4.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	166.47 m³·mol⁻¹	ChemAxon
Polarizability	61.74 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	No	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

76171673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione (NP0311780)

MOL for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

3D MOL for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

3D SDF for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

3D-SDF for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

PDB for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

3D PDB for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

SMILES for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

INCHI for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

Structure for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)

3D Structure for NP0311780 (3-[2-(2-{6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione)