NP-MRD: Showing NP-Card for 4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid (NP0319333)

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Record Information

Version

1.0

Created at

2022-09-11 20:18:18 UTC

Updated at

2022-09-11 20:18:18 UTC

NP-MRD ID

NP0319333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid

Description

4-[11-Hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]Henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid 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. 4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid is found in Garcinia scortechinii. 4-[11-Hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]Henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523522D          

 45 50  0  0  0  0            999 V2000
    1.0021    2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3450   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2226   -1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

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 39 79  1  0
M  END


  Mrv1533004251523522D          

 45 50  0  0  0  0            999 V2000
    1.0021    2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -2.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 13 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2C(=O)C3=C(O)C(CC=C(C)C)=C4OC(C)C(C)(C)C4=C3OC22C3CC1(OC)C(=O)C2(CC=C(C)C(O)=O)OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O10/c1-16(2)11-12-19-24(36)21-25(37)22-28(41-9)33(42-10)15-20-32(7,8)45-34(30(33)40,14-13-17(3)29(38)39)35(20,22)44-27(21)23-26(19)43-18(4)31(23,5)6/h11,13,18,20,22,28,36H,12,14-15H2,1-10H3,(H,38,39)

> <INCHI_KEY>
WLNGEHPSYXBRGK-UHFFFAOYSA-N

> <FORMULA>
C35H44O10

> <MOLECULAR_WEIGHT>
624.727

> <EXACT_MASS>
624.293447617

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07650845069568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.800768260000002

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.0956036714589485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.711650843698409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858743851659015

> <JCHEM_POLAR_SURFACE_AREA>
137.82

> <JCHEM_REFRACTIVITY>
165.49190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.871   4.853   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.033   3.766   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.486   2.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.799   1.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.874   2.433   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.816   4.028   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.316   1.817   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.481   2.824   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.433   4.427   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.936   2.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.183   3.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.760   3.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.464   1.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.002   1.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.629   0.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.226   0.807   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.544   0.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.193  -1.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.511  -2.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.659  -1.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.439  -3.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.977  -3.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.061  -0.201   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.606   0.304   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.340  -0.673   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.722  -0.403   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.227  -1.784   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.533  -0.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.476   0.977   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.922   1.627   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.680   1.406   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.683  -0.362   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.208  -1.009   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.050  -1.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.511  -2.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.947  -3.481   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.982  -5.021   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.666  -5.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.332  -5.760   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.648  -4.960   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.367  -7.300   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.282  -2.647   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.700  -3.283   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.592  -4.566   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.928  -4.662   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   16   24                                                  
CONECT   24   23    7   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    4   27   34                                             
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28    3   30   32                                             
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   43                                                       
CONECT   43   42   27   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
4-[11-Hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0,.0,.0,.0,]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoate	Generator
4-[11-Hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₅H₄₄O₁₀

Average Mass

624.7270 Da

Monoisotopic Mass

624.29345 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C2C(=O)C3=C(O)C(CC=C(C)C)=C4OC(C)C(C)(C)C4=C3OC22C3CC1(OC)C(=O)C2(CC=C(C)C(O)=O)OC3(C)C

InChI Identifier

InChI=1S/C35H44O10/c1-16(2)11-12-19-24(36)21-25(37)22-28(41-9)33(42-10)15-20-32(7,8)45-34(30(33)40,14-13-17(3)29(38)39)35(20,22)44-27(21)23-26(19)43-18(4)31(23,5)6/h11,13,18,20,22,28,36H,12,14-15H2,1-10H3,(H,38,39)

InChI Key

WLNGEHPSYXBRGK-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 scortechinii	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
Chromone
Aromatic monoterpenoid
Monoterpenoid
Coumaran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
Oxepane
Benzenoid
Vinylogous acid
Oxolane
Ketone
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.58	ALOGPS
logP	5.8	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.49 m³·mol⁻¹	ChemAxon
Polarizability	67.08 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75069367

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid (NP0319333)

MOL for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

PDB for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

SMILES for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

INCHI for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

Structure for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0319333 (4-[11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-en-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4,9,11-trien-18-yl]-2-methylbut-2-enoic acid)