NP-MRD: Showing NP-Card for (1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione (NP0146286)

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Record Information

Version

2.0

Created at

2022-09-02 01:39:21 UTC

Updated at

2022-09-02 01:39:22 UTC

NP-MRD ID

NP0146286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione

Description

Coccinone F belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. (1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione is found in Moronobea coccinea. Based on a literature review very few articles have been published on Coccinone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203392D          

 44 47  0  0  1  0            999 V2000
   -2.5206   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3178   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9236   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 34 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022203392D          

 44 47  0  0  1  0            999 V2000
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   -2.1081   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0323   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -3.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0323    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)CC[C@@H]1C[C@]2(CC3CCC(C)(C)C=C3C)C(=O)C(=C(O)C3=CC=C(O)C(O)=C3)C(=O)[C@@](CCC(C)=C)(C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)10-12-27-21-37(20-26-15-16-35(6,7)19-24(26)5)32(42)30(31(41)25-11-13-28(39)29(40)18-25)33(43)38(34(37)44,36(27,8)9)17-14-23(3)4/h11,13,18-19,26-27,39-41H,1,3,10,12,14-17,20-21H2,2,4-9H3/t26?,27-,37-,38+/m1/s1

> <INCHI_KEY>
MNZYNYNMFDXQAB-LTBOAJMNSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98438894083986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
9.473061126666668

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.511588356851899

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.936230184644603

> <JCHEM_PKA_STRONGEST_BASIC>
-6.319325089793353

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
176.64010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.705  -2.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.935  -0.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.705   0.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.395  -0.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.625   0.428   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.085   0.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.504  -0.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.927  -1.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.927  -3.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.593  -3.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.593  -5.434   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.740  -6.204   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.074  -5.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.601  -6.881   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.591  -5.167   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.074  -3.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.740  -3.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.740  -1.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.350  -0.995   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.439  -2.084   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.939   0.428   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.479   0.428   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.249   1.762   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.249  -0.906   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.789  -0.906   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.559  -2.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.789  -3.573   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.559  -4.907   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.249  -3.573   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.479  -4.907   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.479  -2.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.350   1.851   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.439   2.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.927   2.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.927   3.980   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.261   4.750   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.261   6.290   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.927   7.060   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.594   7.060   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.424   0.428   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.178   1.333   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.504   1.851   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.009   3.309   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.954   2.346   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                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19   40                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   21   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34    8   41                                                  
CONECT   41   40                                                            
CONECT   42   34    6   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione

Traditional Name

(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione

CAS Registry Number

Not Available

SMILES

CC(=C)CC[C@@H]1C[C@]2(CC3CCC(C)(C)C=C3C)C(=O)C(=C(O)C3=CC=C(O)C(O)=C3)C(=O)[C@@](CCC(C)=C)(C2=O)C1(C)C

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)10-12-27-21-37(20-26-15-16-35(6,7)19-24(26)5)32(42)30(31(41)25-11-13-28(39)29(40)18-25)33(43)38(34(37)44,36(27,8)9)17-14-23(3)4/h11,13,18-19,26-27,39-41H,1,3,10,12,14-17,20-21H2,2,4-9H3/t26?,27-,37-,38+/m1/s1

InChI Key

MNZYNYNMFDXQAB-LTBOAJMNSA-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
Moronobea coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.79	ALOGPS
logP	9.47	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	5.94	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	176.64 m³·mol⁻¹	ChemAxon
Polarizability	67.98 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

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KNApSAcK ID

C00048358

Chemspider ID

Not Available

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

102283886

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione (NP0146286)

MOL for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

3D MOL for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

3D SDF for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

3D-SDF for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

PDB for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

3D PDB for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

SMILES for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

INCHI for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

Structure for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)

3D Structure for NP0146286 ((1s,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-en-1-yl)-1-[(2,4,4-trimethylcyclohex-2-en-1-yl)methyl]bicyclo[3.3.1]nonane-2,4,9-trione)