NP-MRD: Showing NP-Card for (1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0182211)

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Record Information

Version

2.0

Created at

2022-09-03 20:51:10 UTC

Updated at

2022-09-03 20:51:10 UTC

NP-MRD ID

NP0182211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Description

(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]Heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-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. (1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-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 (1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]Heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222512D          

 45 48  0  0  1  0            999 V2000
    0.1212   16.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   15.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   14.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   15.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   14.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333   14.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   13.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   13.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   12.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   12.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   11.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   10.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4635   13.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   12.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   12.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   13.8106    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  6  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
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  5 45  1  0  0  0  0
M  END

     RDKit          3D

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 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 24 68  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
M  END


  Mrv1652309032222512D          

 45 48  0  0  1  0            999 V2000
    0.1212   16.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   15.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   14.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   15.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   14.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333   14.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   13.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   13.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   12.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   12.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   11.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   10.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    6.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    5.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    4.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    3.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   13.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   12.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   12.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   13.8106    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  6  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 23 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182211

> <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=C2/OC(=O)C(\C=C\[C@@]34OC(CC3(C)C)C[C@@]4(C)O)=C2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t32-,33?,38-,39-/m1/s1

> <INCHI_KEY>
GRBTZPLUNSWVPO-MWAQUDEQSA-N

> <FORMULA>
C39H48O6

> <MOLECULAR_WEIGHT>
612.807

> <EXACT_MASS>
612.345089266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.75428594242808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <JCHEM_LOGP>
6.309580408666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708236043072642

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638175547600255

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
186.55190000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.226  30.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.853  28.594   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.052  27.348   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.384  28.433   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.011  27.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.542  26.865   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.169  25.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.700  25.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263  24.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.890  22.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.516  21.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.143  19.991   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.674  19.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.237  18.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.864  17.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.959  16.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.585  14.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.680  13.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.306  12.033   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.401  10.787   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.869  10.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.027   9.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.122   8.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.598   6.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.352   5.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.352   4.225   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.018   3.455   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.018   1.915   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.403   0.375   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.854   1.198   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.131   2.451   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.891   1.198   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.168   2.451   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.106   6.670   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.642   6.194   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.582   8.135   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.732  24.373   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.839  22.837   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.238  24.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.105  25.780   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   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
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   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32   36                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   28   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36                                                       
CONECT   36   35   28   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   23                                                       
CONECT   42    9   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(e)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetic acid	Generator

Chemical Formula

C₃₉H₄₈O₆

Average Mass

612.8070 Da

Monoisotopic Mass

612.34509 Da

IUPAC Name

(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Traditional Name

(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,2R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-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=C2/OC(=O)C(\C=C\[C@@]34OC(CC3(C)C)C[C@@]4(C)O)=C2)C(C)(C)C1

InChI Identifier

InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t32-,33?,38-,39-/m1/s1

InChI Key

GRBTZPLUNSWVPO-MWAQUDEQSA-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
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Monosaccharide
Dicarboxylic acid or derivatives
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Enol ester
Dihydrofuran
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.31	ChemAxon
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	186.55 m³·mol⁻¹	ChemAxon
Polarizability	73.75 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

163015105

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0182211)

MOL for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D MOL for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D SDF for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D-SDF for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

PDB for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D PDB for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

SMILES for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

INCHI for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

Structure for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D Structure for NP0182211 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(1e)-2-[(1r,2r)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)