NP-MRD: Showing NP-Card for 10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate (NP0292081)

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Record Information

Version

2.0

Created at

2022-09-09 23:26:33 UTC

Updated at

2022-09-09 23:26:33 UTC

NP-MRD ID

NP0292081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate

Description

BS-1279 belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. 10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate is found in Aspergillus fumigatiaffinis. Based on a literature review very few articles have been published on BS-1279.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201262D          

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M  END

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M  END


  Mrv1652309102201262D          

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    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743   -7.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -5.3625    0.0000 C   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
  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
  9 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
 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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
  5 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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC3=CC(C)=C(C(O)=C3C(O)=C1C(=O)CCC2O)C1=CC=C(O)C2=C1OC1(C(OC(C)=O)C(C)CC(=O)C1=C2O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O15/c1-12-11-19-23(28(42)24-17(37)8-9-20(39)33(24,48-19)31(43)45-4)26(40)21(12)15-6-7-16(36)22-27(41)25-18(38)10-13(2)30(47-14(3)35)34(25,32(44)46-5)49-29(15)22/h6-7,11,13,20,30,36,39-42H,8-10H2,1-5H3

> <INCHI_KEY>
UZQYGWABJZFBJP-UHFFFAOYSA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.615

> <EXACT_MASS>
680.17412033

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90156191337987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,4'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_LOGP>
1.778987778000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.535018799494964

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.872122497008069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4047796557174044

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999995

> <JCHEM_REFRACTIVITY>
166.22130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.504 -14.491   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.168 -11.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.765 -14.336   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   38                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25   33                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   28                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   11   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    7   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    5   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₅

Average Mass

680.6150 Da

Monoisotopic Mass

680.17412 Da

IUPAC Name

10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,4'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=CC(C)=C(C(O)=C3C(O)=C1C(=O)CCC2O)C1=CC=C(O)C2=C1OC1(C(OC(C)=O)C(C)CC(=O)C1=C2O)C(=O)OC

InChI Identifier

InChI=1S/C34H32O15/c1-12-11-19-23(28(42)24-17(37)8-9-20(39)33(24,48-19)31(43)45-4)26(40)21(12)15-6-7-16(36)22-27(41)25-18(38)10-13(2)30(47-14(3)35)34(25,32(44)46-5)49-29(15)22/h6-7,11,13,20,30,36,39-42H,8-10H2,1-5H3

InChI Key

UZQYGWABJZFBJP-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
Aspergillus fumigatiaffinis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Vinylogous acid
Methyl ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.78	ChemAxon
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.22 m³·mol⁻¹	ChemAxon
Polarizability	65.9 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

74151560

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 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate (NP0292081)

MOL for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

3D MOL for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

3D SDF for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

3D-SDF for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

PDB for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

3D PDB for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

SMILES for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

INCHI for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

Structure for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)

3D Structure for NP0292081 (10a,10'a-dimethyl 5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-3,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,4'-bixanthene]-10a,10'a-dicarboxylate)