NP-MRD: Showing NP-Card for 10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate (NP0143940)

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Record Information

Version

1.0

Created at

2022-09-01 22:47:59 UTC

Updated at

2022-09-01 22:47:59 UTC

NP-MRD ID

NP0143940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Description

10A,10'a-dimethyl 1',5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-3,5-dihydro-2H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 10A,10'a-dimethyl 1',5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-3,5-dihydro-2H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506222D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241506222D          

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   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC3=CCC(C=C3C(=O)C1=C(O)CC(C)C2O)C1=CC=C2OC3(C(O)C(C)CC(O)=C3C(=O)C2=C1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13/c1-12-9-17(33)22-25(36)16-11-14(5-7-19(16)44-31(22,27(12)38)29(40)42-3)15-6-8-20-21(24(15)35)26(37)23-18(34)10-13(2)28(39)32(23,45-20)30(41)43-4/h6-8,11-14,27-28,33-35,38-39H,5,9-10H2,1-4H3

> <INCHI_KEY>
ZOQMCHWWGATSNZ-UHFFFAOYSA-N

> <FORMULA>
C32H32O13

> <MOLECULAR_WEIGHT>
624.595

> <EXACT_MASS>
624.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.093475660216896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-[5,8-dihydroxy-10a-(methoxycarbonyl)-6-methyl-9-oxo-3,5,6,7,9,10a-hexahydro-2H-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.4514531480000004

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.173974562549976

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7776625145408795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.493174139262841

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
157.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[5,8-dihydroxy-10a-(methoxycarbonyl)-6-methyl-9-oxo-3,5,6,7-tetrahydro-2H-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.240  -8.946   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.628  -0.133   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    5   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    5   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35   42                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   28   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   26   39                                                  
CONECT   39   38   23   40                                                  
CONECT   40   39                                                            
CONECT   41   34                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
10a,10'a-Dimethyl 1',5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-3,5-dihydro-2H,5'H,6H,6'H,7H,7'H,9H,9'H,10ah,10'ah-[2,2'-bixanthene]-10a,10'a-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₃₂O₁₃

Average Mass

624.5950 Da

Monoisotopic Mass

624.18429 Da

IUPAC Name

methyl 7-[5,8-dihydroxy-10a-(methoxycarbonyl)-6-methyl-9-oxo-3,5,6,7,9,10a-hexahydro-2H-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate

Traditional Name

methyl 7-[5,8-dihydroxy-10a-(methoxycarbonyl)-6-methyl-9-oxo-3,5,6,7-tetrahydro-2H-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=CCC(C=C3C(=O)C1=C(O)CC(C)C2O)C1=CC=C2OC3(C(O)C(C)CC(O)=C3C(=O)C2=C1O)C(=O)OC

InChI Identifier

InChI=1S/C32H32O13/c1-12-9-17(33)22-25(36)16-11-14(5-7-19(16)44-31(22,27(12)38)29(40)42-3)15-6-8-20-21(24(15)35)26(37)23-18(34)10-13(2)28(39)32(23,45-20)30(41)43-4/h6-8,11-14,27-28,33-35,38-39H,5,9-10H2,1-4H3

InChI Key

ZOQMCHWWGATSNZ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aryl ketone
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Vinylogous acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Ether
Enol
Carboxylic acid derivative
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Organooxygen 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	1.71	ALOGPS
logP	1.45	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.73 m³·mol⁻¹	ChemAxon
Polarizability	62.09 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate (NP0143940)

MOL for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D MOL for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D SDF for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D-SDF for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

PDB for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D PDB for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

SMILES for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

INCHI for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

Structure for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D Structure for NP0143940 (10a,10'a-dimethyl 1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)