NP-MRD: Showing NP-Card for 15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione (NP0231968)

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Record Information

Version

2.0

Created at

2022-09-06 13:02:25 UTC

Updated at

2022-09-06 13:02:25 UTC

NP-MRD ID

NP0231968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione

Description

15-(4,4-Dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]Octadeca-4,6,8,11-tetraene-10,14-dione 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. 15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione is found in Garcinia hanburyi. 15-(4,4-Dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]Octadeca-4,6,8,11-tetraene-10,14-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518592D          

 48 52  0  0  0  0            999 V2000
   -3.8307   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -3.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3580    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6362   -1.0508    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 24 35  2  0  0  0  0
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 37 38  1  0  0  0  0
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 40 42  1  0  0  0  0
 37 43  2  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 14 45  1  0  0  0  0
 18 45  1  0  0  0  0
 16 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  2  0  0  0  0
  6 48  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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   -0.2375    0.4807   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  3  6  1  0
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 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
M  END


  Mrv1533004171518592D          

 48 52  0  0  0  0            999 V2000
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   -2.4384   -3.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1756   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2186   -1.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1240    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -3.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -2.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -1.0508    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 24 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  2  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 14 45  1  0  0  0  0
 18 45  1  0  0  0  0
 16 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  2  0  0  0  0
  6 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(OC)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C(CC=C(C)CCC=C(C)C)=C(O)C(CC=C(C)C)=C5OC134)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O8/c1-22(2)12-11-13-24(5)15-17-27-32(41)28(16-14-23(3)4)35-31(33(27)42)34(43)29-20-26-21-30-38(7,8)48-39(36(26)44,40(29,30)47-35)19-18-25(6)37(45-9)46-10/h12,14-15,18,20,26,30,37,41-42H,11,13,16-17,19,21H2,1-10H3

> <INCHI_KEY>
GGGKTEHQXPLSER-UHFFFAOYSA-N

> <FORMULA>
C40H52O8

> <MOLECULAR_WEIGHT>
660.848

> <EXACT_MASS>
660.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.56665526218426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
8.679747004333333

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.296013691356691

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.567785122442401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8035775052424694

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
191.65870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -7.151  -4.098   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.785  -3.386   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.486  -4.212   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.552  -5.751   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.252  -6.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.120  -3.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.821  -4.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.328  -3.548   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.704  -1.926   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.275  -2.941   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.855  -2.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.054  -4.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.832  -2.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.243  -1.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.231   0.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.124   1.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.576   1.723   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.877   0.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.402   1.362   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.526   2.986   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.631   0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.088   0.904   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.525   2.424   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.248  -0.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.786   0.366   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.197  -0.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.304  -1.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.026  -2.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.687  -2.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.793  -4.072   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.177  -4.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.283  -6.285   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.666  -6.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.005  -7.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.950  -1.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.070  -2.728   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.492  -2.118   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.607  -3.823   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.531  -5.110   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.063  -4.957   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.961  -6.208   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.698  -3.554   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.333  -1.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.861  -1.603   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.422  -0.820   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.711  -0.801   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.335  -0.599   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.054  -1.962   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   24   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   21   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44    9   14   18                                             
CONECT   46   16    9   47                                                  
CONECT   47   46                                                            
CONECT   48    6                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₈

Average Mass

660.8480 Da

Monoisotopic Mass

660.36622 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(OC)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C(CC=C(C)CCC=C(C)C)=C(O)C(CC=C(C)C)=C5OC134)C2=O

InChI Identifier

InChI=1S/C40H52O8/c1-22(2)12-11-13-24(5)15-17-27-32(41)28(16-14-23(3)4)35-31(33(27)42)34(43)29-20-26-21-30-38(7,8)48-39(36(26)44,40(29,30)47-35)19-18-25(6)37(45-9)46-10/h12,14-15,18,20,26,30,37,41-42H,11,13,16-17,19,21H2,1-10H3

InChI Key

GGGKTEHQXPLSER-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 hanburyi	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
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Tetrahydrofuran
Vinylogous acid
Ketone
Acetal
Ether
Dialkyl ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
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	6.1	ALOGPS
logP	8.68	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	191.66 m³·mol⁻¹	ChemAxon
Polarizability	74.57 Å³	ChemAxon
Number of Rings	5	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

85174915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione (NP0231968)

MOL for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D MOL for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D SDF for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D-SDF for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

PDB for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D PDB for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

SMILES for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

INCHI for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

Structure for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D Structure for NP0231968 (15-(4,4-dimethoxy-3-methylbut-2-en-1-yl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)