NP-MRD: Showing NP-Card for fokihodgin B (NP0043425)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:13 UTC

Updated at

2021-06-30 00:19:06 UTC

NP-MRD ID

NP0043425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fokihodgin B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2385627 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. fokihodgin B is found in Fokienia hodginsii. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2385627 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

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  Mrv1652306212102503D          

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    3.0248   -4.9501   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6308   -1.3861   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.4961   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.3407   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.6645   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.0461   -3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6592    6.3695   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    5.1157    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.1579    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -3.1489    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.9121    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -1.8531    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.5545    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3 25  1  0  0  0  0
 25 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 10 22  1  0  0  0  0
  3  4  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 15 17  1  0  0  0  0
  7  6  1  0  0  0  0
  9 37  1  1  0  0  0
 22  6  1  0  0  0  0
 22 55  1  1  0  0  0
 15  9  1  0  0  0  0
  3  2  1  1  0  0  0
 10 12  1  0  0  0  0
  2  1  2  3  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 19 21  2  0  0  0  0
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 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  5 32  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 23 56  1  6  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 24 57  1  0  0  0  0
 17 50  1  0  0  0  0
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  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])=C2C([H])([H])C([H])([H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-6-20(3)12-16-8-9-18-21(4,14-25-15(2)23)10-7-11-22(18,5)19(16)17(24)13-20/h6,12,17-19,24H,1,7-11,13-14H2,2-5H3/t17-,18+,19-,20-,21+,22+/m1/s1

> <INCHI_KEY>
IVVWNRFCVBBZAF-HJEMKOJISA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.98054725408349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl]methyl acetate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.727081436666668

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38252906048273017

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.13629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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    1.2746   -2.2893    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8471   -2.0945    2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3014    4.8981    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1264   -0.1579    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0416   -2.9121    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -1.8531    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.5545    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
  5  3  1  0
  3 25  1  0
 25 23  1  0
 14 15  1  0
 15 16  1  6
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  3  4  1  0
  9  8  1  0
 23 24  1  0
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  9 37  1  1
 22  6  1  0
 22 55  1  1
 15  9  1  0
  3  2  1  1
 10 12  1  0
  2  1  2  3
 10  9  1  0
 17 18  1  0
 10 11  1  6
 13 14  1  0
 18 19  1  0
 13 12  1  0
 19 20  1  0
 22 23  1  0
 19 21  2  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 12 41  1  0
 12 42  1  0
  8 35  1  0
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 25 59  1  0
 23 56  1  6
 16 47  1  0
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  2 28  1  0
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 11 38  1  0
 11 39  1  0
 11 40  1  0
 20 52  1  0
 20 53  1  0
 20 54  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       5.755  -3.775  -0.828  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.892  -2.800  -0.505  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.375  -2.787  -0.676  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.834  -4.054  -1.369  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.990  -1.593  -1.523  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.958  -0.770  -1.259  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.737   0.481  -2.072  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.284   0.670  -2.506  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.684   0.528  -1.312  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.528  -0.894  -0.636  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.814  -2.064  -1.613  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.514  -0.989   0.556  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.949  -0.617   0.199  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.033   0.797  -0.360  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.148   1.032  -1.612  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.811   0.379  -2.844  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.154   2.570  -1.906  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.496   3.296  -0.859  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.422   4.639  -1.063  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.715   5.291   0.086  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.861   5.236  -2.035  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.976  -1.000  -0.113  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.275  -2.289   0.709  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.847  -2.095   2.064  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.765  -2.635   0.736  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.443  -4.714  -1.272  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.819  -3.646  -0.651  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.315  -1.895  -0.064  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.753  -4.001  -1.537  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.025  -4.950  -0.767  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.297  -4.204  -2.352  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.631  -1.386  -2.380  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.377   0.496  -2.963  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.039   1.341  -1.460  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.204   1.665  -2.956  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.039  -0.046  -3.298  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.309   1.227  -0.549  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.103  -2.106  -2.443  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.810  -2.022  -2.046  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.767  -3.033  -1.107  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.519  -2.004   0.970  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.177  -0.324   1.362  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.372  -1.339  -0.507  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.566  -0.678   1.103  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.739   1.491   0.439  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.081   1.029  -0.590  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.171   0.435  -3.729  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.088  -0.662  -2.686  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.746   0.895  -3.097  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.657   2.781  -2.861  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.189   2.929  -1.979  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.301   4.898   0.167  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.659   6.370  -0.088  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.271   5.116   1.011  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.126  -0.158   0.581  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.719  -3.149   0.330  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.042  -2.912   2.553  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.289  -1.853   1.307  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.916  -3.555   1.319  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    3    1   28                                                  
CONECT    3    5   25    4    2                                             
CONECT    4    3   29   30   31                                             
CONECT    5    6    3   32                                                  
CONECT    6    5    7   22                                                  
CONECT    7    8    6   33   34                                             
CONECT    8    9    7   35   36                                             
CONECT    9    8   37   15   10                                             
CONECT   10   22   12    9   11                                             
CONECT   11   10   38   39   40                                             
CONECT   12   10   13   41   42                                             
CONECT   13   14   12   43   44                                             
CONECT   14   15   13   45   46                                             
CONECT   15   14   16   17    9                                             
CONECT   16   15   47   48   49                                             
CONECT   17   15   18   50   51                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   52   53   54                                             
CONECT   21   19                                                            
CONECT   22   10    6   55   23                                             
CONECT   23   25   24   22   56                                             
CONECT   24   23   57                                                       
CONECT   25    3   23   58   59                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
    5.7546   -3.7749   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -2.8001   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -2.7870   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8343   -4.0538   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.5927   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.7697   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.4807   -2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.6702   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    0.5277   -1.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5277   -0.8936   -0.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8138   -2.0643   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.9893    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.6168    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    0.7974   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    1.0321   -1.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8108    0.3794   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    2.5699   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    3.2963   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    4.6390   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    5.2912    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    5.2364   -2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0005   -0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2746   -2.2893    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8471   -2.0945    2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.6350    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -4.7142   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -3.6464   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8952   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -4.0006   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -4.9501   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -4.2041   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.3861   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.4961   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.3407   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.6645   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.0461   -3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    1.2272   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -2.1057   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.0225   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -3.0330   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -2.0044    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -0.3241    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -1.3385   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -0.6783    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    1.4908    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.0287   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    0.4354   -3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.6617   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.8953   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    2.7809   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.9290   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    4.8981    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    6.3695   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    5.1157    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.1579    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -3.1489    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.9121    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -1.8531    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.5545    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
  5  3  1  0
  3 25  1  0
 25 23  1  0
 14 15  1  0
 15 16  1  6
 10 22  1  0
  3  4  1  0
  9  8  1  0
 23 24  1  0
  8  7  1  0
 15 17  1  0
  7  6  1  0
  9 37  1  1
 22  6  1  0
 22 55  1  1
 15  9  1  0
  3  2  1  1
 10 12  1  0
  2  1  2  3
 10  9  1  0
 17 18  1  0
 10 11  1  6
 13 14  1  0
 18 19  1  0
 13 12  1  0
 19 20  1  0
 22 23  1  0
 19 21  2  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 12 41  1  0
 12 42  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
  5 32  1  0
 25 58  1  0
 25 59  1  0
 23 56  1  6
 16 47  1  0
 16 48  1  0
 16 49  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 24 57  1  0
 17 50  1  0
 17 51  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₃

Average Mass

346.5110 Da

Monoisotopic Mass

346.25079 Da

IUPAC Name

[(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl]methyl acetate

Traditional Name

[(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])=C2C([H])([H])C([H])([H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H34O3/c1-6-20(3)12-16-8-9-18-21(4,14-25-15(2)23)10-7-11-22(18,5)19(16)17(24)13-20/h6,12,17-19,24H,1,7-11,13-14H2,2-5H3/t17-,18+,19-,20-,21+,22+/m1/s1

InChI Key

IVVWNRFCVBBZAF-HJEMKOJISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chamaecyparis hodginsii	JEOL database	Wu, X. -D., et al, J. Nat. Prod. 76, 1032 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.21	ALOGPS
logP	3.73	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.14 m³·mol⁻¹	ChemAxon
Polarizability	40.98 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	No	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

30828785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Wu, X. -D., et al. (2013). Wu, X. -D., et al, J. Nat. Prod. 76, 1032 (2013). J. Nat. Prod..

Showing NP-Card for fokihodgin B (NP0043425)

MOL for NP0043425 (fokihodgin B)

3D MOL for NP0043425 (fokihodgin B)

3D SDF for NP0043425 (fokihodgin B)

3D-SDF for NP0043425 (fokihodgin B)

PDB for NP0043425 (fokihodgin B)

3D PDB for NP0043425 (fokihodgin B)

SMILES for NP0043425 (fokihodgin B)

INCHI for NP0043425 (fokihodgin B)

Structure for NP0043425 (fokihodgin B)

3D Structure for NP0043425 (fokihodgin B)