NP-MRD: Showing NP-Card for 4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate (NP0233135)

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Record Information

Version

2.0

Created at

2022-09-06 14:37:45 UTC

Updated at

2022-09-06 14:37:45 UTC

NP-MRD ID

NP0233135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

Description

3-Hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate is found in Corbicula japonica. 3-Hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518122D          

 47 49  0  0  0  0            999 V2000
   -2.3169   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    9.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    8.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    8.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    8.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    7.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    5.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7170   -2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2462   -0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    7.6919    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
  4  5  1  0  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  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 13 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
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   11.2962   -1.5664    1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5 51  1  1
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 25 74  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
M  END


  Mrv1533004171518122D          

 47 49  0  0  0  0            999 V2000
   -2.3169   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    9.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    8.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    8.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    8.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    7.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    5.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    7.6919    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
  4  5  1  0  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  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 13 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC3(O)C(C)(C)CC(O)CC3(C)O)=C2)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3

> <INCHI_KEY>
OUSTUFWOJHCUGD-UHFFFAOYSA-N

> <FORMULA>
C39H52O8

> <MOLECULAR_WEIGHT>
648.837

> <EXACT_MASS>
648.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.15772313336407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.089133827666667

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.952045259024455

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.868791238458567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7374406217126017

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
192.20940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.325  18.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.325  17.438   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.659  16.668   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.991  16.668   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.991  15.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.658  14.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.658  12.818   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.141  13.086   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.131  11.371   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.991  12.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.991  10.508   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.991   8.968   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.658   8.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.658   6.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.324   5.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.324   4.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.010   3.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.010   2.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.344   1.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.344  -0.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.010  -1.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.677  -1.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.677  -2.582   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.923  -3.487   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.447  -4.952   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.352  -6.197   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.907  -4.952   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.431  -3.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.002  -6.197   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.470  -6.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.156  -4.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.338  -4.257   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.433  -5.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.363  -6.599   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.338  -6.737   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.817  -4.816   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.924  -3.279   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.308  -2.604   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.647  -2.418   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.263  -3.093   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.460  -1.734   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.268  -2.932   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.324   8.968   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.325  12.818   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.852  11.371   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.841  13.086   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.325  14.358   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   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   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   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   40                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   31   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   13                                                            
CONECT   44   10   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44    5                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetic acid	Generator

Chemical Formula

C₃₉H₅₂O₈

Average Mass

648.8370 Da

Monoisotopic Mass

648.36622 Da

IUPAC Name

3-hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetate

Traditional Name

3-hydroxy-3,5,5-trimethyl-4-[3-methyl-10-({5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}methyl)undeca-1,3,5,7,9-pentaen-1-ylidene]cyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC3(O)C(C)(C)CC(O)CC3(C)O)=C2)C(C)(O)C1

InChI Identifier

InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3

InChI Key

OUSTUFWOJHCUGD-UHFFFAOYSA-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
Cyclohexanol
Cyclitol or derivatives
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	5.5	ALOGPS
logP	4.09	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	192.21 m³·mol⁻¹	ChemAxon
Polarizability	74.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

73025106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate (NP0233135)

MOL for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

3D MOL for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

3D SDF for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

3D-SDF for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

PDB for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

3D PDB for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

SMILES for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

INCHI for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

Structure for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)

3D Structure for NP0233135 (4-(3,10-dimethyl-11-{5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene}undeca-1,3,5,7,9-pentaen-1-ylidene)-3-hydroxy-3,5,5-trimethylcyclohexyl acetate)