NP-MRD: Showing NP-Card for cowagarcinone D (NP0031246)

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Record Information

Version

2.0

Created at

2021-06-19 22:23:05 UTC

Updated at

2021-06-29 23:59:42 UTC

NP-MRD ID

NP0031246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cowagarcinone D

Provided By

JEOL Database JEOL Logo

Description

cowagarcinone D is found in Garcinia cowa and Garcinia cowa Roxb.. cowagarcinone D was first documented in 2005 (Mahabusarakam, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100233D          

 64 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100233D          

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M  END
> <DATABASE_ID>
NP0031246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C4C([H])=C([H])[C@](OC4=C(O[H])C([H])=C3O2)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(O[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O6/c1-15(2)7-6-11-28(5)12-10-18-23-21(14-20(30)27(18)34-28)33-22-13-19(29)17(9-8-16(3)4)25(31)24(22)26(23)32/h7-8,10,12-14,29-31H,6,9,11H2,1-5H3/t28-/m0/s1

> <INCHI_KEY>
QAHKVGNDCXMIJR-NDEPHWFRSA-N

> <FORMULA>
C28H30O6

> <MOLECULAR_WEIGHT>
462.542

> <EXACT_MASS>
462.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.29053610772108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6,8,12-trihydroxy-2-methyl-7-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
7.065802661666666

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.949037909746695

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236093388452059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7434046845738105

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
135.1208

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6,8,12-trihydroxy-2-methyl-7-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.785  -3.966  -7.100  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.076  -3.918  -5.623  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.566  -2.583  -5.131  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.883  -5.003  -4.848  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.157  -5.125  -3.373  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.871  -4.952  -2.556  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.095  -4.915  -1.025  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.725  -6.219  -0.515  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.771  -4.721  -0.329  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.379  -3.545   0.172  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.254  -2.381   0.022  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.566  -2.632  -0.415  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.491  -1.594  -0.532  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.771  -1.846  -0.941  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.138  -0.289  -0.243  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.837  -0.014   0.177  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.594   1.313   0.438  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.350   1.681   0.871  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.170   3.034   1.149  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.066   3.497   1.599  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.133   4.834   1.873  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.160   2.633   1.756  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.519   3.139   2.196  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.577   3.404   3.679  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.918   4.541   4.317  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.344   5.824   3.658  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.910   4.599   5.824  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.954   1.269   1.482  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.017   0.416   1.660  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.704   0.795   1.042  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.468  -0.628   0.746  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.411  -1.403   0.866  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.890  -1.043   0.311  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.054  -3.880  -0.719  0.00  0.00           O+0
HETATM   35  H   UNK     0      -2.437  -4.952  -7.423  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.008  -3.238  -7.357  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.688  -3.729  -7.672  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.878  -1.791  -5.445  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.640  -2.523  -4.042  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.555  -2.367  -5.550  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.502  -5.913  -5.311  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.923  -4.410  -3.058  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.585  -6.118  -3.197  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.396  -4.010  -2.866  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.167  -5.755  -2.812  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.744  -6.349  -0.897  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.817  -6.206   0.578  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.132  -7.096  -0.797  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.103  -5.576  -0.253  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.580  -3.464   0.667  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.819  -2.814  -1.063  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.870   0.507  -0.343  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.994   3.732   1.026  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.885   4.993   2.468  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.304   2.415   1.949  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.762   4.022   1.599  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.315   2.533   4.282  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.644   6.627   3.914  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.388   5.762   2.569  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.341   6.112   4.007  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.597   3.652   6.276  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.912   4.831   6.199  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.220   5.376   6.169  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.726  -0.492   1.411  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    6    4   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    9   34    8    6                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10    7   49                                                  
CONECT   10   11    9   50                                                  
CONECT   11   33   12   10                                                  
CONECT   12   13   11   34                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   51                                                       
CONECT   15   13   16   52                                                  
CONECT   16   33   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   30   19   17                                                  
CONECT   19   18   20   53                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   54                                                       
CONECT   22   20   28   23                                                  
CONECT   23   22   24   55   56                                             
CONECT   24   23   25   57                                                  
CONECT   25   26   27   24                                                  
CONECT   26   25   58   59   60                                             
CONECT   27   25   61   62   63                                             
CONECT   28   29   22   30                                                  
CONECT   29   28   64                                                       
CONECT   30   31   18   28                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   11   16   31                                                  
CONECT   34   12    7                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

RDKit          3D

64 67  0  0  0  0  0  0  0  0999 V2000
   -2.7849   -3.9658   -7.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -3.9182   -5.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -2.5832   -5.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -5.0032   -4.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -5.1248   -3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -4.9521   -2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -4.9148   -1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7248   -6.2192   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3791   -3.5448    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.3806    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -2.6324   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.5937   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1698    3.0337    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    3.4970    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.8343    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    2.6328    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    3.1386    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    3.4037    3.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    4.5411    4.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    5.8241    3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    4.5990    5.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    1.2686    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.4160    1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    0.7951    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.6279    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -1.4028    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0429    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -3.8796   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -4.9524   -7.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.2381   -7.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.7288   -7.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -1.7913   -5.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -2.5228   -4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -2.3674   -5.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -5.9131   -5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -4.4101   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -6.1184   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -4.0104   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -5.7552   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -6.3493   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -6.2060    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -7.0963   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -5.5764   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -3.4636    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195   -2.8142   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.5072   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    3.7323    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    4.9931    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    2.4150    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    4.0224    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    2.5327    4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    6.6269    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    5.7623    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    6.1124    4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    3.6521    6.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    4.8312    6.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    5.3757    6.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.4915    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 25 26  1  0
 33 11  2  0
 13 14  1  0
 33 16  1  0
 31 32  2  0
 30 18  2  0
 28 29  1  0
 12 13  2  0
 20 21  1  0
 18 19  1  0
 25 27  1  0
 12 11  1  0
 19 20  2  0
 13 15  1  0
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 15 16  2  0
 22 28  2  0
 12 34  1  0
 11 10  1  0
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  9  7  1  0
  7 34  1  0
 28 30  1  0
  7  8  1  1
 33 31  1  0
  7  6  1  0
 22 23  1  0
  6  5  1  0
 16 17  1  0
  5  4  1  0
 23 24  1  0
  4  2  2  3
 17 18  1  0
  2  1  1  0
 24 25  2  3
  2  3  1  0
 15 52  1  0
 19 53  1  0
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 23 56  1  0
 24 57  1  0
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 21 54  1  0
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 27 63  1  0
 10 50  1  0
  9 49  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₆

Average Mass

462.5420 Da

Monoisotopic Mass

462.20424 Da

IUPAC Name

(2S)-6,8,12-trihydroxy-2-methyl-7-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one

Traditional Name

(2S)-6,8,12-trihydroxy-2-methyl-7-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-1,10-dioxatetraphen-5-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C3=C4C([H])=C([H])[C@](OC4=C(O[H])C([H])=C3O2)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(O[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H30O6/c1-15(2)7-6-11-28(5)12-10-18-23-21(14-20(30)27(18)34-28)33-22-13-19(29)17(9-8-16(3)4)25(31)24(22)26(23)32/h7-8,10,12-14,29-31H,6,9,11H2,1-5H3/t28-/m0/s1

InChI Key

QAHKVGNDCXMIJR-NDEPHWFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 cowa	Plant	KNApSAcK
Garcinia cowa Roxb.	JEOL database	Mahabusarakam, W., et al, Phytochemistry 66, 1148 (2005)

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	5.35	ALOGPS
logP	7.07	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.12 m³·mol⁻¹	ChemAxon
Polarizability	52.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Mahabusarakam, W., et al. (2005). Mahabusarakam, W., et al, Phytochemistry 66, 1148 (2005) . Phytochem..

Showing NP-Card for cowagarcinone D (NP0031246)

MOL for NP0031246 (cowagarcinone D)

3D MOL for NP0031246 (cowagarcinone D)

3D SDF for NP0031246 (cowagarcinone D)

3D-SDF for NP0031246 (cowagarcinone D)

PDB for NP0031246 (cowagarcinone D)

3D PDB for NP0031246 (cowagarcinone D)

SMILES for NP0031246 (cowagarcinone D)

INCHI for NP0031246 (cowagarcinone D)

Structure for NP0031246 (cowagarcinone D)

3D Structure for NP0031246 (cowagarcinone D)