NP-MRD: Showing NP-Card for Isogarcinol 13-O-methyl ether (NP0079952)

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Record Information

Version

2.0

Created at

2022-04-29 01:01:06 UTC

Updated at

2022-04-29 01:01:06 UTC

NP-MRD ID

NP0079952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isogarcinol 13-O-methyl ether

Description

(1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]Tridec-6-ene-8,13-dione belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Isogarcinol 13-O-methyl ether is found in Garcinia assigu and Garcinia assugu. Based on a literature review very few articles have been published on (1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]Tridec-6-ene-8,13-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292203012D          

 45 48  0  0  1  0            999 V2000
    1.1304    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5704   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7203   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8137    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    4.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    4.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -3.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.0082    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
  5 32  1  1  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  1 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END


  Mrv1652304292203012D          

 45 48  0  0  1  0            999 V2000
    1.1304    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5704   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7203   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8137    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    4.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    4.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -3.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.0082    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
  5 32  1  1  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  1 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)C1=C2OC(C)(C)[C@@H](CC=C(C)C)C[C@]22C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O6/c1-23(2)12-15-27-21-38-22-28(16-13-24(3)4)37(9,10)45-34(38)31(32(41)26-14-17-29(40)30(20-26)44-11)33(42)39(35(38)43,36(27,7)8)19-18-25(5)6/h12-14,17-18,20,27-28,40H,15-16,19,21-22H2,1-11H3/t27-,28+,38-,39+/m1/s1

> <INCHI_KEY>
KMXJENAJTXOUOJ-OJADYILXSA-N

> <FORMULA>
C39H52O6

> <MOLECULAR_WEIGHT>
616.839

> <EXACT_MASS>
616.376389394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
65.34284399967966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
8.872486800333334

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.821461818585564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592478574224701

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
183.53780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <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       2.110   0.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.065  -0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.608  -1.809   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.211  -2.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.360  -0.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.252   0.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.633   2.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.040   2.225   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.374   3.614   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.524   3.389   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.057   3.245   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.882   4.788   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.349   4.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.707   6.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.598   7.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.131   7.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.773   6.044   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.022   8.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.380  10.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.956   8.988   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.827   0.730   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.643  -0.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.928  -1.945   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.367  -2.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.754  -3.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.292  -3.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.118  -4.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.656  -4.415   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.405  -5.845   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.973   0.208   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.032  -1.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.248   0.074   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.173   1.306   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.649  -3.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.213  -4.447   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.735  -4.675   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.299  -6.108   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.695  -3.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.149   0.623   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.399  -0.802   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.892   1.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.100   3.389   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.118   4.332   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.089   5.858   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.543   3.749   0.000  0.00  0.00           C+0
CONECT    1    2    8   32   41                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24   32                                             
CONECT    6    5    7   21                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    1    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23   30   31                                             
CONECT   23   22   24   25                                                  
CONECT   24   23    5                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
CONECT   31   22                                                            
CONECT   32    5    1   33                                                  
CONECT   33   32                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    1   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂O₆

Average Mass

616.8390 Da

Monoisotopic Mass

616.37639 Da

IUPAC Name

(1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

Traditional Name

(1R,3S,9R,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)C1=C2OC(C)(C)[C@@H](CC=C(C)C)C[C@]22C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O

InChI Identifier

InChI=1S/C39H52O6/c1-23(2)12-15-27-21-38-22-28(16-13-24(3)4)37(9,10)45-34(38)31(32(41)26-14-17-29(40)30(20-26)44-11)33(42)39(35(38)43,36(27,7)8)19-18-25(5)6/h12-14,17-18,20,27-28,40H,15-16,19,21-22H2,1-11H3/t27-,28+,38-,39+/m1/s1

InChI Key

KMXJENAJTXOUOJ-OJADYILXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia assigu	Plant	KNApSAcK
Garcinia assugu	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Methoxyphenol
Aromatic monoterpenoid
Phenoxy compound
Methoxybenzene
Aryl ketone
Phenol ether
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous ester
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.08	ALOGPS
logP	8.87	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	183.54 m³·mol⁻¹	ChemAxon
Polarizability	65.34 Å³	ChemAxon
Number of Rings	4	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

162902570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isogarcinol 13-O-methyl ether (NP0079952)

MOL for NP0079952 (Isogarcinol 13-O-methyl ether)

3D MOL for NP0079952 (Isogarcinol 13-O-methyl ether)

3D SDF for NP0079952 (Isogarcinol 13-O-methyl ether)

3D-SDF for NP0079952 (Isogarcinol 13-O-methyl ether)

PDB for NP0079952 (Isogarcinol 13-O-methyl ether)

3D PDB for NP0079952 (Isogarcinol 13-O-methyl ether)

SMILES for NP0079952 (Isogarcinol 13-O-methyl ether)

INCHI for NP0079952 (Isogarcinol 13-O-methyl ether)

Structure for NP0079952 (Isogarcinol 13-O-methyl ether)

3D Structure for NP0079952 (Isogarcinol 13-O-methyl ether)