NP-MRD: Showing NP-Card for 6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one (NP0321552)

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Record Information

Version

2.0

Created at

2022-09-11 23:48:58 UTC

Updated at

2022-09-11 23:48:58 UTC

NP-MRD ID

NP0321552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one

Description

6,9-Dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1H,2H,6H-furo[2,3-c]xanthen-1-yl]oxy}-2,10-dihydro-1,5-dioxatetraphen-10-one belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one is found in Hypericum japonicum. Based on a literature review very few articles have been published on 6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1H,2H,6H-furo[2,3-c]xanthen-1-yl]oxy}-2,10-dihydro-1,5-dioxatetraphen-10-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201482D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122201482D          

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    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456   -3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5679   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   -4.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647   -4.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360   -4.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201   -5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2265   -6.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978   -6.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7819   -7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0596   -7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309   -7.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3691   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -5.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074   -4.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297   -4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4120   -2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5933   -2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170   -1.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    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
  2  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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  2  0  0  0  0
 17 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
 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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  2  0  0  0  0
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  2  0  0  0  0
 10 48  1  0  0  0  0
  7 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1OC2=CC(O)=C3C(=O)C4=CC=C(O)C(O)=C4OC3=C2C1OC1=CC(O)=C2C(=O)C3=CC=C4OC(C)(C)C=CC4=C3OC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O13/c1-35(2)10-9-13-19(49-35)8-6-14-25(40)23-18(39)12-21(28(43)32(23)47-29(13)14)45-33-24-20(46-34(33)36(3,4)44)11-17(38)22-26(41)15-5-7-16(37)27(42)30(15)48-31(22)24/h5-12,33-34,37-39,42-44H,1-4H3

> <INCHI_KEY>
GGDORDIKYIGLIO-UHFFFAOYSA-N

> <FORMULA>
C36H28O13

> <MOLECULAR_WEIGHT>
668.607

> <EXACT_MASS>
668.152990962

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
67.68559668694303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1H,2H,6H-furo[2,3-c]xanthen-1-yl]oxy}-2,10-dihydro-1,5-dioxatetraphen-10-one

> <JCHEM_LOGP>
5.993020882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.206296431800945

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.440468069634698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.14374141796979

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
172.13219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1H,2H-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.185  -5.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.811  -3.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.742  -6.178   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.254  -5.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.378  -6.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.727  -6.196   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.045  -6.991   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.016  -8.531   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.334  -9.326   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.667  -9.275   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.638 -10.815   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.956 -11.610   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.289 -11.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.260 -13.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.911 -13.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.593 -13.047   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.244 -13.791   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.622 -11.507   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.304 -10.712   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.971 -10.763   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.000  -9.223   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.349  -8.479   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.436  -4.683   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.908  -4.493   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.163  -3.144   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.419  -1.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.815  -3.889   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.512  -2.400   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.717  -6.760   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.701  -4.432   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.660  -2.686   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   49                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   20   25                                                  
CONECT   38   21   39                                                       
CONECT   39   38   19   40                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   17   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   13   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47    6   10                                                  
CONECT   49    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₃

Average Mass

668.6070 Da

Monoisotopic Mass

668.15299 Da

IUPAC Name

6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1H,2H,6H-furo[2,3-c]xanthen-1-yl]oxy}-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1H,2H-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1OC2=CC(O)=C3C(=O)C4=CC=C(O)C(O)=C4OC3=C2C1OC1=CC(O)=C2C(=O)C3=CC=C4OC(C)(C)C=CC4=C3OC2=C1O

InChI Identifier

InChI=1S/C36H28O13/c1-35(2)10-9-13-19(49-35)8-6-14-25(40)23-18(39)12-21(28(43)32(23)47-29(13)14)45-33-24-20(46-34(33)36(3,4)44)11-17(38)22-26(41)15-5-7-16(37)27(42)30(15)48-31(22)24/h5-12,33-34,37-39,42-44H,1-4H3

InChI Key

GGDORDIKYIGLIO-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
Hypericum japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Polyol
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	5.99	ChemAxon
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	172.13 m³·mol⁻¹	ChemAxon
Polarizability	67.69 Å³	ChemAxon
Number of Rings	8	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

4474744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315432

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one (NP0321552)

MOL for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

3D MOL for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

3D SDF for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

3D-SDF for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

PDB for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

3D PDB for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

SMILES for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

INCHI for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

Structure for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)

3D Structure for NP0321552 (6,9-dihydroxy-2,2-dimethyl-7-{[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1h,2h-furo[2,3-c]xanthen-1-yl]oxy}-1,5-dioxatetraphen-10-one)