NP-MRD: Showing NP-Card for Thorectandrol A (NP0025645)

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Record Information

Version

1.0

Created at

2021-06-19 17:43:09 UTC

Updated at

2021-06-29 23:50:43 UTC

NP-MRD ID

NP0025645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thorectandrol A

Provided By

JEOL Database JEOL Logo

Description

Thorectandrol A is found in Thorectandra and Thorectandra sp.. It was first documented in 2001 (Charan, R. D., et al.). Based on a literature review very few articles have been published on Thorectandrol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

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M  END


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    1.9226   -3.0357    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  8  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0025645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C(=O)O[C@]1([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1

> <INCHI_KEY>
QQKDQHJTKIBERS-OGXBFCNVSA-N

> <FORMULA>
C25H38O3

> <MOLECULAR_WEIGHT>
386.576

> <EXACT_MASS>
386.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19479393657511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(2E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-4-(hydroxymethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.525521493666668

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.60820781187632

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.673049788726326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7910074331604973

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
115.52179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(2E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-4-(hydroxymethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.865   0.166  -5.156  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.964  -0.540  -4.449  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.314  -1.943  -3.997  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.138  -2.097  -2.494  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.751  -1.657  -2.025  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.429  -0.209  -2.473  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.552  -0.044  -4.038  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.553  -0.890  -4.865  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.329   1.452  -4.383  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.045   2.040  -3.804  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.015   1.898  -2.275  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.270   2.620  -1.764  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.132   0.406  -1.796  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.145  -0.407  -2.133  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.231   0.347  -0.221  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.443   1.038   0.431  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.546   0.982   1.953  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.791   1.664   2.470  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.646   0.372   2.751  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.666   0.269   4.261  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.280  -1.031   4.812  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.690  -1.056   4.539  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.989  -2.173   3.826  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.091  -2.482   3.410  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.779  -2.970   3.641  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.782  -2.301   4.219  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.639  -2.710   4.309  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.024  -2.666   5.671  0.00  0.00           O+0
HETATM   29  H   UNK     0      -3.678   1.170  -5.519  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.837  -0.250  -5.406  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.679  -2.666  -4.523  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.347  -2.201  -4.258  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.900  -1.505  -1.972  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.304  -3.143  -2.210  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.741  -1.743  -0.935  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.002  -2.361  -2.400  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.259   0.400  -2.080  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.456  -1.914  -4.494  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.449  -0.462  -4.901  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.876  -0.958  -5.912  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.165   2.051  -3.999  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.316   1.595  -5.472  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.014   3.105  -4.069  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.837   1.594  -4.274  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.844   2.461  -1.889  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.307   2.650  -0.672  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.189   2.152  -2.131  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.277   3.661  -2.106  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.985  -0.106  -1.496  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.001  -1.478  -1.964  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.486  -0.270  -3.158  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.681   0.780   0.208  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.214  -0.704   0.094  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.363   0.593   0.037  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.446   2.097   0.149  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.681   1.223   2.008  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.765   2.730   2.221  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.922   1.583   3.551  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.219  -0.110   2.302  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.372   0.351   4.608  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.190   1.128   4.692  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.165  -1.047   5.903  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.767  -3.915   3.129  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.786  -3.729   3.936  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.280  -2.033   3.738  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.923  -3.036   5.724  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    3    7    1                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    6    4   35   36                                             
CONECT    6    5   13    7   37                                             
CONECT    7    2    9    6    8                                             
CONECT    8    7   38   39   40                                             
CONECT    9    7   10   41   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   13   12   45                                             
CONECT   12   11   46   47   48                                             
CONECT   13    6   11   15   14                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   16   52   53                                             
CONECT   16   17   15   54   55                                             
CONECT   17   16   19   18                                                  
CONECT   18   17   56   57   58                                             
CONECT   19   17   20   59                                                  
CONECT   20   19   21   60   61                                             
CONECT   21   20   26   22   62                                             
CONECT   22   23   21                                                       
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   63                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   28   64   65                                             
CONECT   28   27   66                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -3.8653    0.1661   -5.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -0.5398   -4.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.9432   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.0973   -2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -1.6568   -2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2086   -2.4729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5518   -0.0440   -4.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5533   -0.8900   -4.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.4516   -4.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.0403   -3.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    1.8979   -2.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2703    2.6197   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.4062   -1.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1446   -0.4070   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2799   -1.0314    4.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3039   -3.1430   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -1.7427   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3611   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    0.3997   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.9142   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.4620   -4.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -0.9576   -5.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    2.0513   -3.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    1.5948   -5.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    3.1054   -4.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.5941   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3073    2.6495   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.1516   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    3.6608   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.1059   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.4783   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.2701   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.7796    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.7042    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4464    2.0966    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.2227    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    2.7302    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.5828    3.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -0.1097    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.3510    4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.1278    4.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -1.0474    5.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -3.9146    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -3.7288    3.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -2.0325    3.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -3.0357    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  3  2  1  0
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  2  7  1  0
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  6  7  1  0
 23 24  2  0
  2  1  2  3
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 27 28  1  0
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  6 37  1  1
  4  3  1  0
  7  8  1  6
 15 16  1  0
 11 12  1  0
  4  5  1  0
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  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  5 35  1  0
  5 36  1  0
  9 41  1  0
  9 42  1  0
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  1 30  1  0
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 28 66  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₃

Average Mass

386.5760 Da

Monoisotopic Mass

386.28210 Da

IUPAC Name

(5R)-5-[(2E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-4-(hydroxymethyl)-2,5-dihydrofuran-2-one

Traditional Name

(5R)-5-[(2E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-4-(hydroxymethyl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])C(=O)O[C@]1([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1

InChI Key

QQKDQHJTKIBERS-OGXBFCNVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Thorectandra	JEOL database	Charan, R. D., et al, J. Nat. Prod. 64, 661 (2001)
Thorectandra sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.73	ALOGPS
logP	5.53	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.52 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

4509061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Charan, R. D., et al. (2001). Charan, R. D., et al, J. Nat. Prod. 64, 661 (2001). J. Nat. Prod..

Showing NP-Card for Thorectandrol A (NP0025645)

MOL for NP0025645 (Thorectandrol A)

3D MOL for NP0025645 (Thorectandrol A)

3D SDF for NP0025645 (Thorectandrol A)

3D-SDF for NP0025645 (Thorectandrol A)

PDB for NP0025645 (Thorectandrol A)

3D PDB for NP0025645 (Thorectandrol A)

SMILES for NP0025645 (Thorectandrol A)

INCHI for NP0025645 (Thorectandrol A)

Structure for NP0025645 (Thorectandrol A)

3D Structure for NP0025645 (Thorectandrol A)