NP-MRD: Showing NP-Card for oliganthin G (NP0042462)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:09 UTC

Updated at

2021-06-30 00:17:33 UTC

NP-MRD ID

NP0042462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oliganthin G

Provided By

JEOL Database JEOL Logo

Description

Methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxo-9H-xanthene-1-carboxylate 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. oliganthin G is found in Garcinia oligantha. oliganthin G was first documented in 2013 (Wu, Y.-P., et al.). Based on a literature review very few articles have been published on methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxo-9H-xanthene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 46 48  0  0  0  0            999 V2000
   -3.6284   -5.2397   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -4.4890   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -5.0905   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -6.2073   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -4.2178   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -4.6887   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -3.9025   -3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -2.6406   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -1.7880   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -2.2139   -4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.1783   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.9252   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.4071   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.8915    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.5057    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    2.9025    1.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2111    2.9021    2.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5302    2.3880    2.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    3.2646    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.5979    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    4.4232    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    0.7951    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.5000    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.1304    1.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.0998    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.4606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6784    1.2425    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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 20 42  1  0  0  0  0
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M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
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   -2.4466   -4.4890   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1901   -6.2073   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9845   -2.6406   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5401   -1.0998    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.4606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102073D          

 46 48  0  0  0  0            999 V2000
   -3.6284   -5.2397   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -4.4890   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C2=C1C(=O)C1=C(O2)C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-10(21)27-7-6-11-8-13(22)17-15(9-11)28-19-14(25-2)5-4-12(20(24)26-3)16(19)18(17)23/h4-5,8-9,22H,6-7H2,1-3H3

> <INCHI_KEY>
BDDHAFVKIFYQNK-UHFFFAOYSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84872077828814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxo-9H-xanthene-1-carboxylate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.1143174449999993

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.301668275454631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.776680372584224

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
98.0081

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxoxanthene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.6284   -5.2397   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -4.4890   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -5.0905   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -6.2073   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -4.2178   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -4.6887   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -3.9025   -3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -2.6406   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -1.7880   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -2.2139   -4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.1783   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.9252   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.4071   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.8915    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.5057    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    2.9025    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.9021    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    2.3880    2.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    3.2646    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.5979    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    4.4232    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    0.7951    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.5000    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.1304    1.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.0998    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.4606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -3.1252    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.9714   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -6.1764   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -5.4355   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -4.6454   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -5.6682   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -4.3029   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -3.1123   -3.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -1.4161   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -2.3721   -5.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.4233   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    3.4537    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    3.4297    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    3.9129    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    2.2681    3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.7656    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    3.3188    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    2.2471    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    1.2425    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.0424    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0
  6  5  2  0
  5 28  1  0
 13 12  1  0
 26 27  2  0
 22 15  1  0
 23 24  1  0
 15 16  1  0
 15 14  2  0
 16 17  1  0
 14 13  1  0
 17 18  1  0
 11 12  1  0
  5  3  1  0
 13 25  2  0
  3  2  1  0
 28 11  2  0
  3  4  2  0
 28 26  1  0
  2  1  1  0
 11  8  1  0
  8  9  1  0
 25 23  1  0
  9 10  1  0
  8  7  2  0
 18 19  1  0
 26 25  1  0
 19 20  1  0
  7  6  1  0
 19 21  2  0
 22 45  1  0
 14 37  1  0
  7 33  1  0
  6 32  1  0
 24 46  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.628  -5.240  -1.695  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.447  -4.489  -1.971  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.313  -5.090  -1.539  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.190  -6.207  -1.067  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.178  -4.218  -1.872  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.705  -4.689  -2.852  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.783  -3.902  -3.263  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.984  -2.641  -2.699  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.003  -1.788  -3.040  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.911  -2.214  -4.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.103  -2.178  -1.700  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.368  -0.925  -1.190  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.532  -0.407  -0.236  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.815   0.892   0.196  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.024   1.506   1.179  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.345   2.902   1.660  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.211   2.902   2.922  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.530   2.388   2.664  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.410   3.265   2.109  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.735   2.598   1.904  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.164   4.423   1.807  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.052   0.795   1.729  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.329  -0.500   1.297  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.392  -1.130   1.887  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.540  -1.100   0.311  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.802  -2.461  -0.170  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.679  -3.125   0.369  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.032  -2.971  -1.273  0.00  0.00           C+0
HETATM   29  H   UNK     0      -3.625  -6.176  -2.261  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.721  -5.436  -0.622  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.490  -4.645  -2.013  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.549  -5.668  -3.302  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.441  -4.303  -4.028  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.453  -3.112  -3.736  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.645  -1.416  -4.195  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.396  -2.372  -5.002  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.661   1.423  -0.236  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.838   3.454   0.850  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.595   3.430   1.864  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.280   3.913   3.342  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.768   2.268   3.698  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.626   1.766   1.204  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.442   3.319   1.483  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.127   2.247   2.862  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.678   1.242   2.497  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.441  -2.042   1.518  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   28    3                                                  
CONECT    6    5    7   32                                                  
CONECT    7    8    6   33                                                  
CONECT    8   11    9    7                                                  
CONECT    9    8   10                                                       
CONECT   10    9   34   35   36                                             
CONECT   11   12   28    8                                                  
CONECT   12   13   11                                                       
CONECT   13   12   14   25                                                  
CONECT   14   15   13   37                                                  
CONECT   15   22   16   14                                                  
CONECT   16   15   17   38   39                                             
CONECT   17   16   18   40   41                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   42   43   44                                             
CONECT   21   19                                                            
CONECT   22   23   15   45                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   46                                                       
CONECT   25   13   23   26                                                  
CONECT   26   27   28   25                                                  
CONECT   27   26                                                            
CONECT   28    5   11   26                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -3.6284   -5.2397   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -4.4890   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -5.0905   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -6.2073   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -4.2178   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -4.6887   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -3.9025   -3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -2.6406   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -1.7880   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -2.2139   -4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.1783   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.9252   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.4071   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.8915    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.5057    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    2.9025    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.9021    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    2.3880    2.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    3.2646    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.5979    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    4.4232    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    0.7951    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.5000    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.1304    1.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.0998    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.4606   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -3.1252    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.9714   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -6.1764   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -5.4355   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -4.6454   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -5.6682   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -4.3029   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -3.1123   -3.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -1.4161   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -2.3721   -5.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.4233   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    3.4537    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    3.4297    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    3.9129    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    2.2681    3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.7656    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    3.3188    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    2.2471    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    1.2425    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.0424    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0
  6  5  2  0
  5 28  1  0
 13 12  1  0
 26 27  2  0
 22 15  1  0
 23 24  1  0
 15 16  1  0
 15 14  2  0
 16 17  1  0
 14 13  1  0
 17 18  1  0
 11 12  1  0
  5  3  1  0
 13 25  2  0
  3  2  1  0
 28 11  2  0
  3  4  2  0
 28 26  1  0
  2  1  1  0
 11  8  1  0
  8  9  1  0
 25 23  1  0
  9 10  1  0
  8  7  2  0
 18 19  1  0
 26 25  1  0
 19 20  1  0
  7  6  1  0
 19 21  2  0
 22 45  1  0
 14 37  1  0
  7 33  1  0
  6 32  1  0
 24 46  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxo-9H-xanthene-1-carboxylic acid	Generator

Chemical Formula

C₂₀H₁₈O₈

Average Mass

386.3560 Da

Monoisotopic Mass

386.10017 Da

IUPAC Name

methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxo-9H-xanthene-1-carboxylate

Traditional Name

methyl 6-[2-(acetyloxy)ethyl]-8-hydroxy-4-methoxy-9-oxoxanthene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C2=C1C(=O)C1=C(O2)C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C20H18O8/c1-10(21)27-7-6-11-8-13(22)17-15(9-11)28-19-14(25-2)5-4-12(20(24)26-3)16(19)18(17)23/h4-5,8-9,22H,6-7H2,1-3H3

InChI Key

BDDHAFVKIFYQNK-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia oligantha	JEOL database	Wu, Y.-P., et al, Phytochem. Lett. 6, 629 (2013)

Chemical Taxonomy

Classification

Not classified

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	2.79	ALOGPS
logP	3.11	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.01 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

102103804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, Y.-P., et al. (2013). Wu, Y.-P., et al, Phytochem. Lett. 6, 629 (2013). Phytochem..

Showing NP-Card for oliganthin G (NP0042462)

MOL for NP0042462 (oliganthin G)

3D MOL for NP0042462 (oliganthin G)

3D SDF for NP0042462 (oliganthin G)

3D-SDF for NP0042462 (oliganthin G)

PDB for NP0042462 (oliganthin G)

3D PDB for NP0042462 (oliganthin G)

SMILES for NP0042462 (oliganthin G)

INCHI for NP0042462 (oliganthin G)

Structure for NP0042462 (oliganthin G)

3D Structure for NP0042462 (oliganthin G)