NP-MRD: Showing NP-Card for thorectidaeolide E (NP0043592)

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Record Information

Version

2.0

Created at

2021-06-21 00:57:23 UTC

Updated at

2021-06-30 00:19:21 UTC

NP-MRD ID

NP0043592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thorectidaeolide E

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2409152 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. thorectidaeolide E is found in Hyrtios communis. thorectidaeolide E was first documented in 2013 (Li, J., et al.). Based on a literature review very few articles have been published on CHEMBL2409152.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102573D          

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M  END


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    3.5916   -1.2746   -0.8897 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1967   -1.9357   -0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4166   -1.3979   -1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2210   -4.2575   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -5.5991   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -6.6136   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2813    3.5676   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    3.2703   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.6094    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    1.8155   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    0.2331   -3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2424    0.3369    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -1.7715   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.3977   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -1.7105    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.4265   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -4.0649   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2860   -1.4363    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -2.6694    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -1.6945   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -3.0620   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -1.7167   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.9733    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8534   -1.8089    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -1.5686   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.5641    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    0.3831    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  1  0  0  0
 26 23  1  0  0  0  0
 23 25  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  1  0  0  0  0
 28  2  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
  9 10  1  0  0  0  0
  3 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  2  0  0  0  0
 15 16  1  0  0  0  0
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 27 63  1  0  0  0  0
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  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
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 16 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C1=C([H])C(=O)OC1([H])[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])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O3/c1-18(11-13-22-20(3)10-7-15-25(22,4)5)8-6-9-19(2)12-14-23(26)21-16-24(27)28-17-21/h8,12,16,23,26H,6-7,9-11,13-15,17H2,1-5H3/b18-8+,19-12+/t23-/m1/s1

> <INCHI_KEY>
JUAXVUXRHYSTHI-BUJWZSRDSA-N

> <FORMULA>
C25H38O3

> <MOLECULAR_WEIGHT>
386.576

> <EXACT_MASS>
386.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96747234372183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,3E,7E)-1-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.784147533666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.001020279891879

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.727795103959488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.049607924702441

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
119.15819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,3E,7E)-1-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
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 16 51  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.954   2.387   0.794  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.748   0.896   0.933  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.556   0.256   0.801  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.286   1.014   0.412  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.227   1.368  -1.087  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.004   2.119  -1.592  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.024   2.229  -3.098  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.958   2.625  -0.783  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.215   3.370  -1.162  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.494   2.657  -0.690  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.678   1.266  -1.278  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.043   1.238  -2.739  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.504   0.180  -0.498  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.592  -1.275  -0.890  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.197  -1.936  -0.910  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.417  -1.398  -1.977  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.200  -3.418  -1.099  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.221  -4.258  -1.266  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.656  -5.599  -1.390  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.309  -6.614  -1.547  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.303  -5.528  -1.284  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.920  -4.163  -1.117  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.420  -1.270   1.033  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.278  -1.610   2.018  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.132  -1.972  -0.310  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.708  -1.880   1.654  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.972  -1.333   1.017  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.044   0.171   1.226  0.00  0.00           C+0
HETATM   29  H   UNK     0      -3.034   2.957   0.655  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.601   2.597  -0.064  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.439   2.781   1.694  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.209   1.919   1.027  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.395   0.433   0.664  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.301   0.436  -1.661  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.107   1.964  -1.357  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.895   2.711  -3.450  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.859   2.812  -3.490  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.083   1.232  -3.545  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.852   2.513   0.295  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.174   4.356  -0.682  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.281   3.568  -2.235  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.365   3.270  -0.952  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.488   2.609   0.408  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.958   1.815  -2.908  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.221   0.233  -3.126  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.243   1.676  -3.343  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.242   0.337   0.549  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.234  -1.772  -0.152  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.076  -1.398  -1.862  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.674  -1.710   0.028  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.444  -0.427  -1.888  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.277  -4.065  -1.310  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.275  -3.872  -1.952  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.374  -4.062  -0.175  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.357  -1.018   2.937  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.286  -1.436   1.590  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.308  -2.669   2.302  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.149  -1.694  -0.705  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.133  -3.062  -0.196  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.877  -1.717  -1.071  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.698  -2.973   1.564  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.743  -1.664   2.731  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.853  -1.809   1.463  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.996  -1.569  -0.054  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.845   0.564   0.587  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.331   0.383   2.264  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1   28    3                                                  
CONECT    3    4    2   23                                                  
CONECT    4    3    5   32   33                                             
CONECT    5    4    6   34   35                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   36   37   38                                             
CONECT    8    6    9   39                                                  
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   42   43                                             
CONECT   11   13   12   10                                                  
CONECT   12   11   44   45   46                                             
CONECT   13   11   14   47                                                  
CONECT   14   13   15   48   49                                             
CONECT   15   14   17   16   50                                             
CONECT   16   15   51                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19   52                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17   53   54                                             
CONECT   23   24   26   25    3                                             
CONECT   24   23   55   56   57                                             
CONECT   25   23   58   59   60                                             
CONECT   26   27   23   61   62                                             
CONECT   27   26   28   63   64                                             
CONECT   28   27    2   65   66                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

RDKit          3D

66 67  0  0  0  0  0  0  0  0999 V2000
   -3.9545    2.3870    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    0.8964    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.2562    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.0141    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    1.3682   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1187   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.2295   -3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.6254   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.3702   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    2.6566   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    1.2664   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    1.2379   -2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.1803   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.2746   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -1.9357   -0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4166   -1.3979   -1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -3.4175   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -4.2575   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -5.5991   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -6.6136   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -5.5279   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -4.1626   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.2704    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2775   -1.6104    2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.9719   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.8795    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -1.3335    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    0.1708    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    2.9565    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    2.5969   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    2.7808    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.9185    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.4331    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.4364   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.9643   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    2.7108   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    2.8116   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.2317   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    2.5128    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    4.3562   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    3.5676   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    3.2703   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.6094    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    1.8155   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    0.2331   -3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    1.6762   -3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.3369    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -1.7715   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.3977   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -1.7105    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.4265   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -4.0649   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -3.8722   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -4.0619   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.0175    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -1.4363    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -2.6694    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -1.6945   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -3.0620   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -1.7167   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.9733    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -1.6637    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.8089    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -1.5686   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.5641    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    0.3831    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0
  3  4  1  0
 13 14  1  0
 26 27  1  0
 14 15  1  0
  4  5  1  0
 23 24  1  1
 26 23  1  0
 23 25  1  0
  5  6  1  0
  2  1  1  0
 27 28  1  0
  6  7  1  0
  6  8  2  0
 11 12  1  0
 28  2  1  0
 15 17  1  0
 17 18  2  0
  8  9  1  0
  2  3  2  0
  9 10  1  0
  3 23  1  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
 22 17  1  0
 10 11  1  0
 19 20  2  0
 15 16  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 18 52  1  0
 22 53  1  0
 22 54  1  0
 16 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₃

Average Mass

386.5760 Da

Monoisotopic Mass

386.28210 Da

IUPAC Name

4-[(1R,3E,7E)-1-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(1R,3E,7E)-1-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C1=C([H])C(=O)OC1([H])[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])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H38O3/c1-18(11-13-22-20(3)10-7-15-25(22,4)5)8-6-9-19(2)12-14-23(26)21-16-24(27)28-17-21/h8,12,16,23,26H,6-7,9-11,13-15,17H2,1-5H3/b18-8+,19-12+/t23-/m1/s1

InChI Key

JUAXVUXRHYSTHI-BUJWZSRDSA-N

Experimental Spectra

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

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
Hyrtios communis	JEOL database	Li, J., et al, J. Nat. Prod. 76, 1492 (2013)

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
Fatty alcohol
2-furanone
Fatty acyl
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.17	ALOGPS
logP	5.78	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.73	ChemAxon
pKa (Strongest Basic)	-3	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	9	ChemAxon
Refractivity	119.16 m³·mol⁻¹	ChemAxon
Polarizability	45.97 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72189182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2013). Li, J., et al, J. Nat. Prod. 76, 1492 (2013). J. Nat. Prod..

Showing NP-Card for thorectidaeolide E (NP0043592)

MOL for NP0043592 (thorectidaeolide E)

3D MOL for NP0043592 (thorectidaeolide E)

3D SDF for NP0043592 (thorectidaeolide E)

3D-SDF for NP0043592 (thorectidaeolide E)

PDB for NP0043592 (thorectidaeolide E)

3D PDB for NP0043592 (thorectidaeolide E)

SMILES for NP0043592 (thorectidaeolide E)

INCHI for NP0043592 (thorectidaeolide E)

Structure for NP0043592 (thorectidaeolide E)

3D Structure for NP0043592 (thorectidaeolide E)