NP-MRD: Showing NP-Card for (1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0154200)

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Record Information

Version

2.0

Created at

2022-09-02 10:58:33 UTC

Updated at

2022-09-02 10:58:33 UTC

NP-MRD ID

NP0154200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Description

(1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate is found in Corbicula japonica. Based on a literature review very few articles have been published on (1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212582D          

 46 49  0  0  1  0            999 V2000
  -14.0520   -6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2983   -6.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6309   -7.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2121   -5.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4584   -5.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3722   -4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6185   -4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5323   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9511   -4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1974   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6038   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0226   -4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2143   -5.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377   -6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7910   -5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 29 28  1  1  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
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  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END

     RDKit          3D

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 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
M  END


  Mrv1652309022212582D          

 46 49  0  0  1  0            999 V2000
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   -3.0056   -4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -3.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9942   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0373   -5.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2143   -5.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377   -6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7910   -5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
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 19 20  2  0  0  0  0
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 26 40  1  0  0  0  0
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 24 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC(C)=C(C#C\C(C)=C\C=C\C=C\C=C(/C)\C=C\[C@H]2OC(=O)C(\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)=C2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O6/c1-27(14-12-10-11-13-15-28(2)17-19-35-29(3)22-34(44-30(4)41)26-37(35,5)6)16-18-33-23-31(36(43)45-33)20-21-40-38(7,8)24-32(42)25-39(40,9)46-40/h10-16,18,20-21,23,32-34,42H,22,24-26H2,1-9H3/b12-10+,13-11+,18-16+,21-20+,27-14+,28-15+/t32-,33+,34-,39+,40-/m0/s1

> <INCHI_KEY>
YHALEYQLPSBELZ-WCUPGJSQSA-N

> <FORMULA>
C40H50O6

> <MOLECULAR_WEIGHT>
626.834

> <EXACT_MASS>
626.36073933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.63202119689987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
6.880391479999998

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.158320373621322

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.762975560646598

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737702204979125

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
190.62210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -26.230 -12.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.824 -12.207   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -23.578 -13.112   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -24.663 -10.676   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -23.256 -10.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.095  -8.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.688  -7.891   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.527  -6.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.442  -8.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.035  -8.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.628  -7.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.221  -6.917   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.060  -5.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.976  -7.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.569  -7.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.323  -8.101   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.916  -7.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.670  -8.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.263  -7.754   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.017  -8.659   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.178 -10.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.610  -8.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.449  -6.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.043  -5.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.722  -4.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.565  -5.614   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.058  -5.934   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.709  -6.645   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -20.603 -10.328   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.067 -10.221   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.230 -11.822   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.010 -10.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   37                                             
CONECT   30   29   31                                                       
CONECT   31   30   29   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   29   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   26   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   24                                                       
CONECT   43    9   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(e)-2-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetic acid	Generator

Chemical Formula

C₄₀H₅₀O₆

Average Mass

626.8340 Da

Monoisotopic Mass

626.36074 Da

IUPAC Name

(1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Traditional Name

(1S)-4-[(3E,5E,7E,9E,11E)-12-[(2R)-4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC(C)=C(C#C\C(C)=C\C=C\C=C\C=C(/C)\C=C\[C@H]2OC(=O)C(\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)=C2)C(C)(C)C1

InChI Identifier

InChI=1S/C40H50O6/c1-27(14-12-10-11-13-15-28(2)17-19-35-29(3)22-34(44-30(4)41)26-37(35,5)6)16-18-33-23-31(36(43)45-33)20-21-40-38(7,8)24-32(42)25-39(40,9)46-40/h10-16,18,20-21,23,32-34,42H,22,24-26H2,1-9H3/b12-10+,13-11+,18-16+,21-20+,27-14+,28-15+/t32-,33+,34-,39+,40-/m0/s1

InChI Key

YHALEYQLPSBELZ-WCUPGJSQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Corbicula japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Oxepane
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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	7.29	ALOGPS
logP	6.88	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	190.62 m³·mol⁻¹	ChemAxon
Polarizability	74.63 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162884834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0154200)

MOL for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D MOL for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D SDF for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D-SDF for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

PDB for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D PDB for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

SMILES for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

INCHI for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

Structure for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D Structure for NP0154200 ((1s)-4-[(3e,5e,7e,9e,11e)-12-[(2r)-4-[(1e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2h-furan-2-yl]-3,10-dimethyldodeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)