NP-MRD: Showing NP-Card for 2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one (NP0308488)

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Record Information

Version

2.0

Created at

2022-09-11 02:17:25 UTC

Updated at

2022-09-11 02:17:26 UTC

NP-MRD ID

NP0308488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one

Description

Garciduol A 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. Garciduol A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Garciduol A has been detected, but not quantified in, fruits. 2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one is found in Garcinia dulcis. This could make garciduol a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312382D          

 36 40  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
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 35 18  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
M  END

     RDKit          3D

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   -6.8783   -2.8311   -2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -2.5728   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -0.6239   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.8440    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.5329    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.4533    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.5488    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.4798    2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.5764    4.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.3181    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    0.2590    3.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9629    0.0494    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.1557    4.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4137   -0.2122    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2629    4.2434    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5733   -2.5757   -4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7682   -3.3486   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892   -2.9135   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0895   -0.1593    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3 18  2  0
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 20 48  1  0
 22 49  1  0
 30 53  1  0
 29 52  1  0
 28 51  1  0
 27 50  1  0
 36 54  1  0
M  END


  Mrv0541 05061312382D          

 36 40  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
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 28 15  1  0  0  0  0
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 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)27-21(24(14)33)23(32)13-8-5-9-15(28)26(13)36-27/h2-11,28-30,33-34H,1H3

> <INCHI_KEY>
RIPCRCQAUIWJEL-UHFFFAOYSA-N

> <FORMULA>
C27H18O9

> <MOLECULAR_WEIGHT>
486.4264

> <EXACT_MASS>
486.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26704943465825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
6.340720745666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.664626502003596

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1472018158790345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530913911330731

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
128.89569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   12                                                       
CONECT    7    4   12                                                       
CONECT    8    5   13                                                       
CONECT    9    5   15                                                       
CONECT   10   14   17                                                       
CONECT   11   16   18                                                       
CONECT   12    6    7   22                                                  
CONECT   13    8   23   26                                                  
CONECT   14   10   19   24                                                  
CONECT   15    9   26   28                                                  
CONECT   16   11   20   29                                                  
CONECT   17   10   27   30                                                  
CONECT   18   11   19   35                                                  
CONECT   19   14   18   25                                                  
CONECT   20   16   22   25                                                  
CONECT   21   23   24   27                                                  
CONECT   22   12   20   31                                                  
CONECT   23   13   21   32                                                  
CONECT   24   14   21   33                                                  
CONECT   25   19   20   34                                                  
CONECT   26   13   15   36                                                  
CONECT   27   17   21   36                                                  
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    1   18                                                       
CONECT   36   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₉

Average Mass

486.4264 Da

Monoisotopic Mass

486.09508 Da

IUPAC Name

2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxy-9H-xanthen-9-one

Traditional Name

2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)27-21(24(14)33)23(32)13-8-5-9-15(28)26(13)36-27/h2-11,28-30,33-34H,1H3

InChI Key

RIPCRCQAUIWJEL-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
Garcinia dulcis	LOTUS Database	35616633

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
Benzophenone
Biphenol
Aryl-phenylketone
Diphenylmethane
Chromone
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Ketone
Oxacycle
Ether
Polyol
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	4.05	ALOGPS
logP	6.34	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.9 m³·mol⁻¹	ChemAxon
Polarizability	48.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041380

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021311

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

101689963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one (NP0308488)

MOL for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

3D MOL for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

3D SDF for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

3D-SDF for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

PDB for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

3D PDB for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

SMILES for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

INCHI for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

Structure for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)

3D Structure for NP0308488 (2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one)