NP-MRD: Showing NP-Card for Parvixanthone F (NP0080815)

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Record Information

Version

2.0

Created at

2022-04-29 01:48:27 UTC

Updated at

2022-04-29 01:48:28 UTC

NP-MRD ID

NP0080815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Parvixanthone F

Description

Parvixanthone F belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Parvixanthone F is found in Garcinia parvifolia . Based on a literature review very few articles have been published on Parvixanthone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203482D          

 31 33  0  0  0  0            999 V2000
    4.2868    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
    3.5724   -0.4125    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
    2.8579    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
    3.5724    2.0625    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    4.5375    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    2.1434    2.0625    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    5.0013    1.2375    0.0000 O   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
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
  2 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.1517   -4.5940   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -3.7962    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -2.7409    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -3.0064    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -4.3008    1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -1.9775    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -0.7120    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.2824    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    1.5161    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    2.5483    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    3.8505   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    4.8573    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    4.1572   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    3.1446   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    3.3971   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    1.8477   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.8038   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.0851   -0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.4767   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.4833   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.3058   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.2481    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -1.3254    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -1.1037    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.0234   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.0534    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -0.9070    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    0.2966    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781    1.2848    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    2.4617    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    1.2571   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -5.5056   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -3.9910   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.8529   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -4.4514    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313   -2.1691    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    2.3143    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    4.6558    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    5.1892   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    4.3210   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -2.3404   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.6671   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.9684   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.8710   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.0874   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.1209    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -1.7784    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.8610   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.3546    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    3.0683    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    3.0959    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    2.0605    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    1.5705   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.0148   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    0.2842   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 20  3  1  0
 19  7  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 21 41  1  0
 21 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END


  Mrv1652304292203482D          

 31 33  0  0  0  0            999 V2000
    4.2868    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
    3.5724   -0.4125    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
    2.8579    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
    3.5724    2.0625    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    4.5375    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    2.1434    2.0625    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    5.0013    1.2375    0.0000 O   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
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
  2 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1CC(=O)C(\C)=C\CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O7/c1-12(2)6-5-7-13(3)16(26)10-15-21-20(11-18(28)24(15)30-4)31-19-9-14(25)8-17(27)22(19)23(21)29/h6-9,11,25,27-28H,5,10H2,1-4H3/b13-7+

> <INCHI_KEY>
FZQZHJBZPIBKGW-NTUHNPAUSA-N

> <FORMULA>
C24H24O7

> <MOLECULAR_WEIGHT>
424.449

> <EXACT_MASS>
424.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93332204813754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3E)-3,7-dimethyl-2-oxoocta-3,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.2622709026666685

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.003804534120851

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.364590178892843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7065200832441962

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
117.96079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3E)-3,7-dimethyl-2-oxoocta-3,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6   30                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21    4                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29    2                                                            
CONECT   30    1   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄O₇

Average Mass

424.4490 Da

Monoisotopic Mass

424.15220 Da

IUPAC Name

1-[(3E)-3,7-dimethyl-2-oxoocta-3,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-9H-xanthen-9-one

Traditional Name

1-[(3E)-3,7-dimethyl-2-oxoocta-3,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxyxanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1CC(=O)C(\C)=C\CC=C(C)C

InChI Identifier

InChI=1S/C24H24O7/c1-12(2)6-5-7-13(3)16(26)10-15-21-20(11-18(28)24(15)30-4)31-19-9-14(25)8-17(27)22(19)23(21)29/h6-9,11,25,27-28H,5,10H2,1-4H3/b13-7+

InChI Key

FZQZHJBZPIBKGW-NTUHNPAUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 parvifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Acryloyl-group
Heteroaromatic compound
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Ether
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	4.19	ALOGPS
logP	5.26	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.96 m³·mol⁻¹	ChemAxon
Polarizability	43.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Not Available

KNApSAcK ID

C00046283

Chemspider ID

9059650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10884382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Parvixanthone F (NP0080815)

MOL for NP0080815 (Parvixanthone F)

3D MOL for NP0080815 (Parvixanthone F)

3D SDF for NP0080815 (Parvixanthone F)

3D-SDF for NP0080815 (Parvixanthone F)

PDB for NP0080815 (Parvixanthone F)

3D PDB for NP0080815 (Parvixanthone F)

SMILES for NP0080815 (Parvixanthone F)

INCHI for NP0080815 (Parvixanthone F)

Structure for NP0080815 (Parvixanthone F)

3D Structure for NP0080815 (Parvixanthone F)