NP-MRD: Showing NP-Card for (5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one (NP0298261)

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Record Information

Version

2.0

Created at

2022-09-10 09:22:24 UTC

Updated at

2022-09-10 09:22:24 UTC

NP-MRD ID

NP0298261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one

Description

(5Z)-5-[(2E,4E,6E)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as terpene lactones. (5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one is found in Corbicula japonica. These are prenol lipids containing a lactone ring (5Z)-5-[(2E,4E,6E)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503462D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241503462D          

 43 46  0  0  0  0            999 V2000
   -4.8004    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940    5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    5.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3472    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9706    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    6.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    5.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    4.8401    0.0000 O   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
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 18 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C\C=C\C=C\C=C(/C)\C=C1/OC(=O)C(=C1)C1OC2(C)CC(O)CC(C)(C)C2=C1)C=C=C1C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O6/c1-24(15-16-31-34(3,4)20-26(38)22-36(31,7)41)13-11-9-10-12-14-25(2)17-28-18-29(33(40)42-28)30-19-32-35(5,6)21-27(39)23-37(32,8)43-30/h9-15,17-19,26-27,30,38-39,41H,20-23H2,1-8H3/b11-9+,12-10+,24-13?,25-14+,28-17-

> <INCHI_KEY>
RWIFCBRKLSVYBB-JDWBOBSZSA-N

> <FORMULA>
C37H48O6

> <MOLECULAR_WEIGHT>
588.785

> <EXACT_MASS>
588.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3633840644754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-5-[(2E,4E,6E)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
4.538635402999997

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.910363169224482

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00227796551135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423935259507743

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
179.42260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(2E,4E,6E)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.961   6.559   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.207   5.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.046   4.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.639   3.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.478   1.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.071   1.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.910  -0.194   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.503  -0.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.342  -2.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.588  -3.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.935  -2.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.689  -2.073   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.689  -0.533   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.225  -0.057   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.749   1.408   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.225  -2.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.429   0.999   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.914  -4.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.934  -4.023   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.613   6.280   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.774   7.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.935   9.343   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.342   9.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.715   8.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.879  10.077   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.503  11.501   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.257  12.406   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.418  13.938   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.851  11.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.690  10.248   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.153  10.356   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.741   9.035   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   18                                                       
CONECT   31    2   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   33   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₆

Average Mass

588.7850 Da

Monoisotopic Mass

588.34509 Da

IUPAC Name

Traditional Name

(5Z)-5-[(2E,4E,6E)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one

CAS Registry Number

Not Available

SMILES

CC(=C\C=C\C=C\C=C(/C)\C=C1/OC(=O)C(=C1)C1OC2(C)CC(O)CC(C)(C)C2=C1)C=C=C1C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1S/C37H48O6/c1-24(15-16-31-34(3,4)20-26(38)22-36(31,7)41)13-11-9-10-12-14-25(2)17-28-18-29(33(40)42-28)30-19-32-35(5,6)21-27(39)23-37(32,8)43-30/h9-15,17-19,26-27,30,38-39,41H,20-23H2,1-8H3/b11-9+,12-10+,24-13?,25-14+,28-17-

InChI Key

RWIFCBRKLSVYBB-JDWBOBSZSA-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
Benzofuran
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enol ester
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
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	6.66	ALOGPS
logP	4.54	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.42 m³·mol⁻¹	ChemAxon
Polarizability	69.36 Å³	ChemAxon
Number of Rings	4	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

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LOTUS database [Link]

Showing NP-Card for (5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one (NP0298261)

MOL for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

3D MOL for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

3D SDF for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

3D-SDF for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

PDB for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

3D PDB for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

SMILES for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

INCHI for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

Structure for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)

3D Structure for NP0298261 ((5z)-5-[(2e,4e,6e)-11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)furan-2-one)