NP-MRD: Showing NP-Card for 3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate (NP0286265)

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Record Information

Version

2.0

Created at

2022-09-09 14:46:03 UTC

Updated at

2022-09-09 14:46:03 UTC

NP-MRD ID

NP0286265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522462D          

 46 48  0  0  0  0            999 V2000
   -5.8965   10.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    9.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4676    7.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 46  1  0  0  0  0
M  END

     RDKit          3D

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 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 25 73  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 46 94  1  0
M  END


  Mrv1533004161522462D          

 46 48  0  0  0  0            999 V2000
   -5.8965   10.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    9.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6110    8.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    8.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    8.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    7.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    6.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    7.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    6.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    6.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    4.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -3.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -5.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -6.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    4.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    6.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787    6.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    7.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    7.7060    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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 13 42  1  0  0  0  0
 10 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>
NP0286265

> <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)=CC(=O)CC3(C)C)=C2)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3

> <INCHI_KEY>
SXOGJBMNSIHZFB-UHFFFAOYSA-N

> <FORMULA>
C39H48O7

> <MOLECULAR_WEIGHT>
628.806

> <EXACT_MASS>
628.340003886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04333019676753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.560847795333331

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.155572705354352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309555195984952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.204053288559618

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
190.4465000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[10-({4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}methyl)-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -11.007  19.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.007  17.464   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.341  16.694   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.673  16.694   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.673  15.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.339  14.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.339  12.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.823  13.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.813  11.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.673  12.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.673  10.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.673   8.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.339   8.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.339   6.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.006   5.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.006   4.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.672   3.604   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.672   2.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.338   1.294   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.338  -0.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.672  -1.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.005  -1.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.005  -2.556   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.759  -3.461   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.235  -4.925   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.330  -6.171   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.775  -4.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.251  -3.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.680  -6.171   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.212  -6.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.117  -7.256   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.186  -6.148   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.733  -7.931   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.625  -9.467   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.902 -10.329   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.794 -11.865   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.286  -9.654   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.393  -8.117   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.932  -8.171   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.299  -6.871   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.456  -7.070   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.006   8.994   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.007  12.844   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.534  11.397   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.523  13.112   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.007  14.384   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   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
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   38                                             
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
CONECT   42   13                                                            
CONECT   43   10   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-4-[10-({4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene}methyl)-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetic acid	Generator

Chemical Formula

C₃₉H₄₈O₇

Average Mass

628.8060 Da

Monoisotopic Mass

628.34000 Da

IUPAC Name

3-hydroxy-4-[10-({4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene}methyl)-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Traditional Name

3-hydroxy-4-[10-({4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}methyl)-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl 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)=CC(=O)CC3(C)C)=C2)C(C)(O)C1

InChI Identifier

InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3

InChI Key

SXOGJBMNSIHZFB-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
Magallana gigas	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
Cyclohexenone
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Enol ester
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
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	6.58	ALOGPS
logP	5.56	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	72.04 Å³	ChemAxon
Number of Rings	3	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

85400358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate (NP0286265)

MOL for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D MOL for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D SDF for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D-SDF for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

PDB for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D PDB for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

SMILES for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

INCHI for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

Structure for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D Structure for NP0286265 (3-hydroxy-4-(11-{4-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene}-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)