NP-MRD: Showing NP-Card for oblongifolin C (NP0032154)

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Record Information

Version

2.0

Created at

2021-06-19 23:02:13 UTC

Updated at

2021-06-30 00:01:10 UTC

NP-MRD ID

NP0032154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oblongifolin C

Provided By

JEOL Database JEOL Logo

Description

oblongifolin C is found in Garcinia cowa, Garcinia oblongifolia and Garcinia yunnanensis. oblongifolin C was first documented in 2006 (Hamed, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101023D          

107109  0  0  0  0            999 V2000
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M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101023D          

107109  0  0  0  0            999 V2000
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 49107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42+,43-/m1/s1

> <INCHI_KEY>
XIKKSUTXFFVDEF-SSVAQFLFSA-N

> <FORMULA>
C43H58O6

> <MOLECULAR_WEIGHT>
670.931

> <EXACT_MASS>
670.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.48485474452151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,7R,8S)-3-(3,4-dihydroxybenzoyl)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
10.900033603666667

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019838226505327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.331164751851475

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329947987724304

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
205.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7R,8S)-3-(3,4-dihydroxybenzoyl)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
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    5.8976   -3.0144    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  6
 39 37  2  0
 22 23  1  0
 37 35  1  0
 23 24  2  3
 35 34  2  0
 24 25  1  0
 37 38  1  0
 24 26  1  0
 33 32  2  0
 16 18  1  0
 29 27  1  0
 40 13  1  0
 13 19  1  0
 42 11  1  0
 12 11  1  0
 19 21  1  0
 11 10  1  0
 21 27  1  0
 10  9  1  0
 35 36  1  0
  9  7  2  0
 40 41  1  0
  7  6  1  0
  6  5  1  0
 27 28  2  0
  5  4  1  0
 32 30  1  0
  4  2  2  3
 19 20  2  0
  7  8  1  0
 32 39  1  0
  2  1  1  0
 13 14  1  1
  2  3  1  0
 30 31  2  0
 42 44  1  6
 21 42  1  0
 13 12  1  0
 14 15  1  0
 42 43  1  0
 34 33  1  0
 15 16  2  3
 45 46  1  0
 30 29  1  0
 46 47  2  3
 16 17  1  0
 47 48  1  0
 29 40  2  0
 47 49  1  0
 44 45  1  0
 34 89  1  0
 33 88  1  0
 39 92  1  0
 38 91  1  0
 36 90  1  0
 41 93  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 17 73  1  0
 17 74  1  0
 17 75  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 25 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 12 68  1  0
 12 69  1  0
 11 67  1  1
 10 65  1  0
 10 66  1  0
  9 64  1  0
  6 59  1  0
  6 60  1  0
  5 57  1  0
  5 58  1  0
  4 56  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
 44 97  1  0
 44 98  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 48102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
 49106  1  0
 49107  1  0
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      -5.703  -1.465   1.275  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.697  -2.501   0.180  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.532  -2.130  -1.014  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.991  -3.639   0.324  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.885  -4.799  -0.630  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -5.128  -1.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.743  -4.075  -1.877  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.369  -3.829  -3.223  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.627  -3.469  -1.421  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.777  -2.436  -2.114  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.693  -1.097  -1.324  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.070  -0.387  -1.400  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.119   0.996  -0.722  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.503   1.701  -0.925  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.099   1.664  -2.316  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.320   2.688  -3.163  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.952   2.444  -4.509  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.979   4.129  -2.900  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.002   1.823  -1.344  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.211   2.825  -2.024  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.410   1.292  -1.083  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.450   2.330  -1.633  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.459   3.693  -0.963  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.428   4.247  -0.207  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.277   5.652   0.316  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.721   3.583   0.182  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.622   1.180   0.426  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.753   1.139   0.910  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.562   1.028   1.322  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.420   0.890   2.806  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.234   0.226   3.450  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.670   1.581   3.530  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.010   2.914   3.247  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.029   3.545   3.969  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.687   2.842   4.971  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.694   3.404   5.705  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.329   1.528   5.263  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.978   0.850   6.255  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.319   0.891   4.559  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.793   0.885   0.777  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.906   0.578   1.555  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.508  -0.160  -1.785  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.441   0.044  -3.332  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.899  -0.870  -1.522  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.052  -1.748  -0.264  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.491  -2.143  -0.062  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.286  -1.876   0.993  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.874  -1.124   2.230  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.722  -2.333   1.004  0.00  0.00           C+0
HETATM   50  H   UNK     0      -5.391  -0.495   0.881  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.711  -1.361   1.690  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.028  -1.723   2.098  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.542  -2.891  -1.796  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.570  -1.963  -0.709  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.152  -1.206  -1.464  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.430  -3.779   1.248  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.494  -4.663  -1.527  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.303  -5.676  -0.120  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.438  -6.071  -1.591  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.857  -5.334  -0.116  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.722  -3.284  -3.913  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.607  -4.782  -3.709  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.295  -3.257  -3.114  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.260  -3.750  -0.433  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.139  -2.239  -3.126  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.217  -2.878  -2.235  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.532  -1.353  -0.270  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.840  -1.029  -0.952  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.330  -0.291  -2.462  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.443   2.728  -0.548  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.258   1.215  -0.294  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.420   0.670  -2.631  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.184   1.387  -4.676  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.887   3.007  -4.596  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.276   2.765  -5.308  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.882   4.745  -2.960  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.267   4.489  -3.651  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.534   4.304  -1.919  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.456   1.909  -1.613  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.249   2.532  -2.692  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.582   4.303  -1.188  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.324   5.658   1.410  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.324   6.106   0.024  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.080   6.288  -0.070  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.817   2.557  -0.179  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.814   3.551   1.273  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.568   4.151  -0.218  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.495   3.471   2.468  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.290   4.572   3.734  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.848   4.305   5.373  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.635   1.487   6.601  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.048  -0.132   4.806  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.621   0.321   2.463  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.302   0.613  -3.700  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.469  -0.908  -3.873  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.467   0.568  -3.644  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.699  -0.123  -1.532  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.126  -1.520  -2.379  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.640  -1.259   0.616  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.482  -2.675  -0.382  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.915  -2.709  -0.892  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.363  -0.145   2.256  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.172  -1.681   3.126  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.797  -0.968   2.308  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.391  -1.472   1.107  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.999  -2.859   0.084  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.898  -3.014   1.842  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    5    2   56                                                  
CONECT    5    6    4   57   58                                             
CONECT    6    7    5   59   60                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   61   62   63                                             
CONECT    9   10    7   64                                                  
CONECT   10   11    9   65   66                                             
CONECT   11   42   12   10   67                                             
CONECT   12   11   13   68   69                                             
CONECT   13   40   19   14   12                                             
CONECT   14   13   15   70   71                                             
CONECT   15   14   16   72                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   73   74   75                                             
CONECT   18   16   76   77   78                                             
CONECT   19   13   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   27   42                                             
CONECT   22   21   23   79   80                                             
CONECT   23   22   24   81                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   82   83   84                                             
CONECT   26   24   85   86   87                                             
CONECT   27   29   21   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   40                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30                                                            
CONECT   32   33   30   39                                                  
CONECT   33   32   34   88                                                  
CONECT   34   35   33   89                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35   90                                                       
CONECT   37   39   35   38                                                  
CONECT   38   37   91                                                       
CONECT   39   37   32   92                                                  
CONECT   40   13   41   29                                                  
CONECT   41   40   93                                                       
CONECT   42   11   44   21   43                                             
CONECT   43   42   94   95   96                                             
CONECT   44   42   45   97   98                                             
CONECT   45   46   44   99  100                                             
CONECT   46   45   47  101                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  102  103  104                                             
CONECT   49   47  105  106  107                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   18                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  218    0
END

RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -5.7032   -1.4653    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -2.5005    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -2.1301   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -3.6389    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -4.7990   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -5.1285   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -4.0750   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -3.8295   -3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -3.4691   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -2.4362   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.0969   -1.3241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0704   -0.3872   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    0.9957   -0.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5032    1.7011   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    1.6637   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    2.6880   -3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    2.4444   -4.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    4.1292   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.8230   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    2.8254   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    1.2918   -1.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4503    2.3305   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    3.6933   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    4.2468   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    5.6520    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    3.5830    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    1.1798    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    1.1386    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.0276    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    0.8901    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    0.2255    3.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₈O₆

Average Mass

670.9310 Da

Monoisotopic Mass

670.42334 Da

IUPAC Name

(1S,5S,7R,8S)-3-(3,4-dihydroxybenzoyl)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1S,5S,7R,8S)-3-(3,4-dihydroxybenzoyl)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-8-methyl-1,5-bis(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42+,43-/m1/s1

InChI Key

XIKKSUTXFFVDEF-SSVAQFLFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD + 0.1% TFA-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD + 0.1% TFA-d6, 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	LOTUS Database	35616633
Garcinia oblongifolia	JEOL database	Hamed, W., et al, J. Nat. Prod. 69, 774 (2006)
Garcinia yunnanensis	LOTUS Database	35616633

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	7.09	ALOGPS
logP	10.9	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.51 m³·mol⁻¹	ChemAxon
Polarizability	77.48 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Hamed, W., et al. (2006). Hamed, W., et al, J. Nat. Prod. 69, 774 (2006) . J. Nat. Prod..

Showing NP-Card for oblongifolin C (NP0032154)

MOL for NP0032154 (oblongifolin C)

3D MOL for NP0032154 (oblongifolin C)

3D SDF for NP0032154 (oblongifolin C)

3D-SDF for NP0032154 (oblongifolin C)

PDB for NP0032154 (oblongifolin C)

3D PDB for NP0032154 (oblongifolin C)

SMILES for NP0032154 (oblongifolin C)

INCHI for NP0032154 (oblongifolin C)

Structure for NP0032154 (oblongifolin C)

3D Structure for NP0032154 (oblongifolin C)