NP-MRD: Showing NP-Card for 2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (NP0205708)

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Record Information

Version

2.0

Created at

2022-09-05 01:40:43 UTC

Updated at

2022-09-05 01:40:43 UTC

NP-MRD ID

NP0205708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Description

2-Hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). 2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is found in Apis cerana. 2-Hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241222322D          

 42 42  0  0  0  0            999 V2000
   12.8350   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9777   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
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  6 27  1  0  0  0  0
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  2  3  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241222322D          

 42 42  0  0  0  0            999 V2000
   12.8350   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2612   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8360   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  2  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 20 12  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 38  1  0  0  0  0
 31 22  1  0  0  0  0
 36 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0205708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

> <INCHI_KEY>
YPBJTTYNKXYYKL-HGJBZHBGSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21519310975569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
10.404443801666666

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311634572670004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092751037914863

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
186.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.959  -1.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.294  -2.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.630  -1.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.958  -2.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.630   0.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.294  -1.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.623  -1.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.959  -2.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.295  -1.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.623  -2.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.295   0.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.288  -1.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.624  -2.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.959  -1.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.288  -2.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.959   0.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.953  -1.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.288  -2.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.624  -1.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.952  -2.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.624   0.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.617  -1.481   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.953  -2.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.289  -1.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.617  -2.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.289   0.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.630  -2.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.966  -1.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.294  -2.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.966   0.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.275  -2.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -1.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.275  -3.737   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.301  -2.244   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -4.484   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.602  -4.503   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.301  -3.737   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.642  -1.480   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.636  -4.509   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.961  -2.244   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000  -6.024   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    5    2                                                  
CONECT    4    6    3                                                       
CONECT    5    3                                                            
CONECT    6    4   27                                                       
CONECT    7    8   15                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9                                                            
CONECT   12   13   20                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   25   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   12                                                       
CONECT   21   19                                                            
CONECT   22   23   31                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   17                                                       
CONECT   26   24                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   32   33   22                                                  
CONECT   32   31   34   35                                                  
CONECT   33   31   36   37                                                  
CONECT   34   32   38   39                                                  
CONECT   35   32                                                            
CONECT   36   33   38   42                                                  
CONECT   37   33                                                            
CONECT   38   34   40   36                                                  
CONECT   39   34   41                                                       
CONECT   40   38                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	ChEBI

Chemical Formula

C₃₈H₅₆O₄

Average Mass

576.8488 Da

Monoisotopic Mass

576.41786 Da

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

InChI Key

YPBJTTYNKXYYKL-HGJBZHBGSA-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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Polyprenylbenzoquinone
Sesterterpenoid
Ubiquinone skeleton
Quinone
P-benzoquinone
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

polyprenylbenzoquinone (CHEBI:28753 )

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	8.37	ALOGPS
logP	10.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.64 m³·mol⁻¹	ChemAxon
Polarizability	72.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

C05805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135398717

PDB ID

Not Available

ChEBI ID

28753

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (NP0205708)

MOL for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

PDB for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

SMILES for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

INCHI for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

Structure for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0205708 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione)