NP-MRD: Showing NP-Card for (5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone (NP0244595)

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Record Information

Version

2.0

Created at

2022-09-07 05:26:23 UTC

Updated at

2022-09-07 05:26:23 UTC

NP-MRD ID

NP0244595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone

Description

Alterporriol B, also known as ap-b 3, belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. (5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone is found in Alternaria porri and Alternaria solani. (5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone was first documented in 2009 (PMID: 19271717). Based on a literature review very few articles have been published on Alterporriol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207262D          

 45 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072207262D          

 45 50  0  0  1  0            999 V2000
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    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -6.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 41 44  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0244595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C([C@@H](O)[C@@](C)(O)[C@H](O)[C@H]3O)C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=CC(C)=C(O)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
YHXUFRJJYFYRSH-SYEZAVJTSA-N

> <FORMULA>
C32H26O13

> <MOLECULAR_WEIGHT>
618.547

> <EXACT_MASS>
618.137340897

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.45631426953802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7R,8R)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,7,8,9-tetrahydro-5H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_LOGP>
1.871861110666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.559332548551705

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.006573124972858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5658109312134405

> <JCHEM_POLAR_SURFACE_AREA>
228.34999999999997

> <JCHEM_REFRACTIVITY>
156.52089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7R,8R)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5H-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.575 -12.614   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.430 -13.566   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.183 -11.283   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.807 -12.997   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   35                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28   17   30                                                  
CONECT   30   29                                                            
CONECT   31    8   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34    7   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   33   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
Ap-b 3	MeSH

Chemical Formula

C₃₂H₂₆O₁₃

Average Mass

618.5470 Da

Monoisotopic Mass

618.13734 Da

IUPAC Name

(5S,6R,7R,8R)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,7,8,9-tetrahydro-5H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

Traditional Name

(5S,6R,7R,8R)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5H-[1,1'-bianthracene]-9,9',10,10'-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C([C@@H](O)[C@@](C)(O)[C@H](O)[C@H]3O)C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=CC(C)=C(O)C=C1C2=O

InChI Identifier

InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32+/m0/s1

InChI Key

YHXUFRJJYFYRSH-SYEZAVJTSA-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
Alternaria porri	LOTUS Database	35616633
Alternaria solani	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Biphenol
Anisole
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclitol or derivatives
Vinylogous acid
Tertiary alcohol
Ketone
Secondary alcohol
Ether
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.87	ChemAxon
pKa (Strongest Acidic)	7.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	228.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	156.52 m³·mol⁻¹	ChemAxon
Polarizability	60.46 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

C00023995

Chemspider ID

128748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Debbab A, Aly AH, Edrada-Ebel R, Wray V, Muller WE, Totzke F, Zirrgiebel U, Schachtele C, Kubbutat MH, Lin WH, Mosaddak M, Hakiki A, Proksch P, Ebel R: Bioactive metabolites from the endophytic fungus Stemphylium globuliferum isolated from Mentha pulegium. J Nat Prod. 2009 Apr;72(4):626-31. doi: 10.1021/np8004997. [PubMed:19271717 ]
LOTUS database [Link]

Showing NP-Card for (5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone (NP0244595)

MOL for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D MOL for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D SDF for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D-SDF for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

PDB for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D PDB for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

SMILES for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

INCHI for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

Structure for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D Structure for NP0244595 ((5s,6r,7r,8r)-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-6,8-dihydro-5h-[1,1'-bianthracene]-9,9',10,10'-tetrone)