NP-MRD: Showing NP-Card for 14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (NP0296867)

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Record Information

Version

2.0

Created at

2022-09-10 06:43:30 UTC

Updated at

2022-09-10 06:43:30 UTC

NP-MRD ID

NP0296867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

Description

14-Hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is found in Ferula communis. 14-Hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507382D          

 26 26  0  0  0  0            999 V2000
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
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   -5.8426   -0.7020   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.5161   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    0.0891   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.3215   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    2.4016   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0786   -0.1040    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.9055   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    1.9624   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.7876    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4044   -0.5902    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1048   -2.4256    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -1.2257   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    1.2633   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    1.0535    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.2616   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5723    3.1394   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    1.9732   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    2.9031   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0379    0.9414    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3904   -0.8437    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0507    2.5556   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.5398   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    1.8042   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -1.7351    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332   -3.4044    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -3.4811    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -1.9550   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    0.5108   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.3567    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008    0.3061    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521   -0.1088    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 25  1  0
 25 26  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
  3 30  1  0
  4 31  1  0
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  5 33  1  0
  5 34  1  0
  7 35  1  0
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 15 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
M  END


  Mrv1533004251507382D          

 26 26  0  0  0  0            999 V2000
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CCCC(C)=CCCC(C)=CCCC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-18(11-7-13-20(3)17-24)9-6-10-19(2)12-8-16-23(26)21-14-4-5-15-22(21)25/h4-5,9,12-15,24-25H,6-8,10-11,16-17H2,1-3H3

> <INCHI_KEY>
YZTLBKLOFZVPRV-UHFFFAOYSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.40479247297739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.831666863333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.598817638088477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.133053586640036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
111.65009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336  17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   10                                                            
CONECT   24    6                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

Traditional Name

14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

CAS Registry Number

Not Available

SMILES

CC(CO)=CCCC(C)=CCCC(C)=CCCC(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C23H32O3/c1-18(11-7-13-20(3)17-24)9-6-10-19(2)12-8-16-23(26)21-14-4-5-15-22(21)25/h4-5,9,12-15,24-25H,6-8,10-11,16-17H2,1-3H3

InChI Key

YZTLBKLOFZVPRV-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
Ferula communis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Alkyl-phenylketone
Butyrophenone
Fatty alcohol
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Vinylogous acid
Ketone
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.38	ALOGPS
logP	5.83	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.65 m³·mol⁻¹	ChemAxon
Polarizability	42.4 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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85152895

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (NP0296867)

MOL for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

3D MOL for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

3D SDF for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

3D-SDF for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

PDB for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

3D PDB for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

SMILES for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

INCHI for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

Structure for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)

3D Structure for NP0296867 (14-hydroxy-1-(2-hydroxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one)