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Showing NP-Card for Thymol (NP0000215)

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Record Information
Version1.0
Created at2006-02-24 11:46:47 UTC
Updated at2024-04-19 09:55:13 UTC
NP-MRD IDNP0000215
Secondary Accession NumbersNone
Natural Product Identification
Common NameThymol
DescriptionThymol is a phenol obtained from thyme oil or other volatile oils. It is used as a stabilizer in pharmaceutic preparations. It has been used for its antiseptic, antibacterial, and antifungal actions, and was formerly used as a vermifuge. Thymol is a monoterpene phenol derivative of cymene, C10H13OH, isomeric with carvacrol, found in oil of thyme, and extracted as a white crystalline substance of a pleasant aromatic odor and strong antiseptic properties. It is also called "hydroxy cymene". In a 1994 report released by five top cigarette companies, thymol is one of the 599 additives to cigarettes. Its use or purpose, however, is unknown, like most cigarette additives.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000215 (Thymol)


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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    0.0000    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
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   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
    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
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for NP0000215 (Thymol)

HMDB0001878
     RDKit          3D
Thymol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7819    0.3397   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1829   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.2653   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.1448    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.1266    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2962    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0038    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.4078   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2600    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.4994    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.0644   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.9829   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.8717    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.6638   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.2753   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.0012    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.1558    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.3580    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7981    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.7691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.2389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.3797   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.3902   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -3.3680    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.9227   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0000215 (Thymol)


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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    0.0000    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
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   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
    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
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <INCHI_KEY>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.843971831539044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.592932954134925

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231344648281415

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0000215 (Thymol)

HMDB0001878
     RDKit          3D
Thymol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7819    0.3397   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1829   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.2653   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.1448    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.1266    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2962    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0038    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.4078   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2600    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.4994    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.0644   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.9829   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.8717    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.6638   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.2753   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.0012    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.1558    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.3580    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7981    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.7691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.2389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.3797   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.3902   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -3.3680    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.9227   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

PDB for NP0000215 (Thymol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for NP0000215 (Thymol)

COMPND    HMDB0001878
HETATM    1  C1  UNL     1       3.782   0.340  -0.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.297   0.183  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.450   1.265  -0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.087   1.145   0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.446  -0.127   0.169  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.908  -0.296   0.321  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.481   1.004   0.873  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.575  -0.408  -1.067  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.360  -1.260   0.081  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.243  -2.499   0.157  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.708  -1.064  -0.080  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.906   0.983  -1.234  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.225   0.872   0.539  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.189  -0.664  -0.496  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.886   2.275  -0.132  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.572   2.001   0.151  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.216  -1.156   0.906  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.839   1.358   1.701  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.524   0.798   1.224  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.575   1.769   0.085  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.651  -0.239  -0.855  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.340  -1.380  -1.512  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.188   0.390  -1.736  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.294  -3.368   0.075  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.374  -1.923  -0.144  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   25
END
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SMILES for NP0000215 (Thymol)

CC(C)C1=C(O)C=C(C)C=C1
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INCHI for NP0000215 (Thymol)

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
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View in JSmol
Synonyms
ValueSource
1-Hydroxy-5-methyl-2-isopropylbenzeneChEBI
2-Isopropyl-5-methylphenolChEBI
3-p-CymenolChEBI
5-METHYL-2-(1-methylethyl)phenolChEBI
5-Methyl-2-isopropylphenolChEBI
6-Isopropyl-3-methylphenolChEBI
6-Isopropyl-m-cresolChEBI
1-Methyl-3-hydroxy-4-isopropylbenzeneHMDB
2-Hydroxy-1-isopropyl-4-methylbenzeneHMDB
3-Hydroxy-1-methyl-4-isopropylbenzeneHMDB
3-Hydroxy-p-cymeneHMDB
3-Methyl-6-isopropylphenolHMDB
5-Methyl-2-isopropyl-1-phenolHMDB
6-Isopropyl-p-cresolHMDB
Isopropyl cresolHMDB
Isopropyl-m-cresolHMDB
m-ThymolHMDB
p-Cymen-3-olHMDB
ThymateHMDB
Thyme camphorHMDB
Thymic acidHMDB
Thymol crystal purissHMDB
Thymol swarm brandHMDB
ApiguardHMDB
Swarm brand OF thymolHMDB
Chemical FormulaC10H14O
Average Mass150.2210 Da
Monoisotopic Mass150.10447 Da
IUPAC Name5-methyl-2-(propan-2-yl)phenol
Traditional Namethymol
CAS Registry Number89-83-8
SMILES
CC(C)C1=C(O)C=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChI KeyMGSRCZKZVOBKFT-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
HOMO2DJ NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)john.cort@pnnl.govNot AvailableNot Available2023-08-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201.216488466 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acanthospermum australeLOTUS Database
Achillea abrotanoidesLOTUS Database
Achillea ageratumLOTUS Database
Achillea asiaticaLOTUS Database
Achillea grandifoliaLOTUS Database
Achillea millefoliumLOTUS Database
Acinos alpinusLOTUS Database
Aframomum meleguetaLOTUS Database
Ajania fastigiataLOTUS Database
Aloysia citrodoraLOTUS Database
Aloysia triphyllaLOTUS Database
Alpinia conchigeraLOTUS Database
Alpinia galangaLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia zerumbetLOTUS Database
Anemopsis californicaKNApSAcK Database
Anethum graveolensFooDB
Angelica pubescens f.biserrataKNApSAcK Database
Anthemis aciphyllaLOTUS Database
Anthemis aciphylla BOISS.var.discoidea BOISSKNApSAcK Database
Antiphiona fragransLOTUS Database
Apium graveolensFooDB
Arnica montanaLOTUS Database
Artemisia annuaKNApSAcK Database
Artemisia herba-albaLOTUS Database
Artemisia judaicaLOTUS Database
Artemisia ludovicianaLOTUS Database
Artemisia sericeaLOTUS Database
Artemisia spicigeraLOTUS Database
Artemisia xerophyticaLOTUS Database
Asarum asperumLOTUS Database
Asarum simileLOTUS Database
Aspalathus linearisLOTUS Database
Athrixia elataLOTUS Database
Athroisma gracileLOTUS Database
Baccharis dracunculifoliaKNApSAcK Database
Baeckea frutescens-
Bellis perennisLOTUS Database
Bidens bipinnataLOTUS Database
Brucea javanicaLOTUS Database
Bunium persicumLOTUS Database
Bupleurum chinenseKNApSAcK Database
Bupleurum fruticescensLOTUS Database
Bupleurum fruticosumLOTUS Database
Calamintha nepetaKNApSAcK Database
Cannabis sativaCannabisDB
      Not Available
Cantinoa americanaLOTUS Database
Cantinoa mutabilisLOTUS Database
Capparis spinosaLOTUS Database
Carum carviFooDB
Centaurea atropurpureaKNApSAcK Database
Centaurea orientalisKNApSAcK Database
Chamaecyparis obtusaLOTUS Database
Chiliadenus lopadusanusLOTUS Database
Chrysanthemum indicumLOTUS Database
Cinnamomum verumFooDB
Cistus incanusLOTUS Database
Citrus iyoLOTUS Database
Citrus limonFooDB
Citrus reticulataKNApSAcK Database
Citrus sinensisLOTUS Database
Citrus sinensis L.KNApSAcK Database
Citrus unshiuLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Clinopodium browneiLOTUS Database
Clinopodium carolinianumLOTUS Database
Clinopodium chilenseLOTUS Database
Clinopodium grandiflorumLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Coleus amboinicusLOTUS Database
Coleus aromaticusPlant
Condea verticillataLOTUS Database
Conobea scoparioidesLOTUS Database
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
Coridothymus capitatusKNApSAcK Database
Cuminum cyminumFooDB
Curcuma amanda RoxbKNApSAcK Database
Curcuma pierreanaLOTUS Database
Cyathocline purpureaKNApSAcK Database
Cyperus rotundusLOTUS Database
Diplotaenia cachrydifoliaLOTUS Database
Dittrichia graveolensKNApSAcK Database
Dracocephalum moldavicumKNApSAcK Database
Duhaldea cappaLOTUS Database
Dysphania ambrosioidesLOTUS Database
Echinophora tenuifoliaLOTUS Database
Elsholtzia fruticosaLOTUS Database
Elsholtzia pilosaLOTUS Database
Eucalyptus bridgesianaLOTUS Database
Eucalyptus camaldulensisLOTUS Database
Eucalyptus dealbataLOTUS Database
Eucalyptus polyanthemosLOTUS Database
Eupatorium cannabinumLOTUS Database
Eupatorium capillifoliumLOTUS Database
Eupatorium fortuneiLOTUS Database
Ferula ovinaLOTUS Database
Geigeria acaulisLOTUS Database
Geigeria burkeiLOTUS Database
Ginkgo bilobaFooDB
Glycyrrhiza glabraLOTUS Database
Gossypium hirsutumLOTUS Database
Helichrysum amorginumLOTUS Database
Heracleum antasiaticumLOTUS Database
Hofmeisteria schaffneriLOTUS Database
Humulus lupulusLOTUS Database
Hyptis suaveolensLOTUS Database
Hyssopus officinalis L.FooDB
Hyssopus seravschanicusLOTUS Database
Illicium verumFooDB
Isodon melissoidesLOTUS Database
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Juniperus excelsaLOTUS Database
Juniperus jaliscanaLOTUS Database
Juniperus monticolaLOTUS Database
Labiatae-
Laggera alataLOTUS Database
Laggera decurrensLOTUS Database
Laurus nobilis L.FooDB
Lavandula angustifoliaLOTUS Database
Lavandula latifoliaLOTUS Database
Levisticum officinaleLOTUS Database
Lippia chevalieriKNApSAcK Database
Lippia graveolensLOTUS Database
Lippia multifloraKNApSAcK Database
Lippia nodifloraLOTUS Database
Lippia origanoidesLOTUS Database
Lippia sidoidesLOTUS Database
Malus domesticaLOTUS Database
Melissa officinalis L.FooDB
Mentha longifoliaLOTUS Database
Mentha spicataFooDB
Mentha x piperitaFooDB
Micromeria cristataLOTUS Database
Micromeria julianaLOTUS Database
Micromeria nervosaLOTUS Database
Mikania cordifoliaLOTUS Database
Mikania goyazensisLOTUS Database
Mikania luetzelburgiiLOTUS Database
Molopospermum peloponnesiacumLOTUS Database
Monarda citriodoraLOTUS Database
Monarda fistulosaLOTUS Database
Monarda punctataKNApSAcK Database
Monodora myristicaKNApSAcK Database
Mosla cavalerieiLOTUS Database
Mosla chinensisKNApSAcK Database
Myristica fragransFooDB
Myrtus communisLOTUS Database
Nepeta racemosaLOTUS Database
Nigella sativaLOTUS Database
Nigella sativa LKNApSAcK Database
Ocimum basilicumFooDB
Ocimum gratissimumLOTUS Database
Ocimum selloiLOTUS Database
Ocimum spp.KNApSAcK Database
Origanum acutidensLOTUS Database
Origanum adanenseLOTUS Database
Origanum cordifoliumLOTUS Database
Origanum dictamnusLOTUS Database
Origanum hypericifoliumLOTUS Database
Origanum majoranaFooDB
Origanum majoricumLOTUS Database
Origanum minutiflorumLOTUS Database
Origanum onitesFooDB
Origanum sipyleumLOTUS Database
Origanum syriacumLOTUS Database
Origanum vulgareFooDB
Origanum vulgarisKNApSAcK Database
Paeonia anomalaLOTUS Database
Paeonia lactifloraLOTUS Database
Paeonia suffruticosaLOTUS Database
Pegolettia oxyodontaLOTUS Database
Pelargonium quercifoliumLOTUS Database
Petroselinum crispumFooDB
Peumus boldusLOTUS Database
Phagnalon sordidumKNApSAcK Database
Picradeniopsis schaffneriLOTUS Database
Pimenta dioicaLOTUS Database
Pimenta racemosaLOTUS Database
Pimpinella anisumFooDB
Piper auritumLOTUS Database
Piper nigrumLOTUS Database
Piper nigrum L.FooDB
Pistacia veraLOTUS Database
Plectranthus cylindraceusLOTUS Database
Polygala senegaLOTUS Database
Ptychotis ajowanKNApSAcK Database
Pulicaria arabicaLOTUS Database
Rhanterium epapposumLOTUS Database
Rhaponticum carthamoidesKNApSAcK Database
Rhizophora mangleLOTUS Database
Rhodiola roseaPlant
Rhodiola rosea L.KNApSAcK Database
Rosmarinus officinalisKNApSAcK Database
Salvadora persicaLOTUS Database
Salvia absconditifloraLOTUS Database
Salvia caespitosaLOTUS Database
Salvia fruticosaLOTUS Database
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Salvia sclareaLOTUS Database
Santolina insularisLOTUS Database
Satureja bachtiaricaLOTUS Database
Satureja cuneifoliaLOTUS Database
Satureja hortensis L.FooDB
Satureja montanaFooDB
Satureja spicigeraLOTUS Database
Satureja thymbraKNApSAcK Database
Saussurea involucrataLOTUS Database
Sideritis athoaLOTUS Database
Sideritis creticaLOTUS Database
Sideritis romanaLOTUS Database
Sideritis tragoriganumLOTUS Database
Sphagneticola trilobataLOTUS Database
Stachys obliquaLOTUS Database
Stellera chamaejasmeLOTUS Database
Syzygium aromaticumFooDB
Tagetes minutaLOTUS Database
Tanacetum partheniumLOTUS Database
Tanacetum sinaicumLOTUS Database
Tanacetum vulgareLOTUS Database
Teucrium kotschyanumLOTUS Database
Teucrium leucocladumLOTUS Database
Teucrium poliumLOTUS Database
Teucrium salviastrumLOTUS Database
Thymbra capitataLOTUS Database
Thymbra spicataLOTUS Database
Thymus broussonetiiLOTUS Database
Thymus broussonettiPlant
Thymus capitatusKNApSAcK Database
Thymus caramanicusPlant
Thymus cilicicusLOTUS Database
Thymus citriodorusLOTUS Database
Thymus daenensisPlant
Thymus eigiiLOTUS Database
Thymus eriocalyxKNApSAcK Database
Thymus fedtschenkoiLOTUS Database
Thymus kotschyanusLOTUS Database
Thymus longicaulisLOTUS Database
Thymus magnusKNApSAcK Database
Thymus maroccanusPlant
Thymus marschallianusLOTUS Database
Thymus migricusLOTUS Database
Thymus piperellaKNApSAcK Database
Thymus praecosPlant
Thymus pubescensKNApSAcK Database
Thymus pulegioidesLOTUS Database
Thymus quinquecostatusLOTUS Database
Thymus quiquecostatusKNApSAcK Database
Thymus revolutusLOTUS Database
Thymus satureioidesLOTUS Database
Thymus serpyllumKNApSAcK Database
Thymus sibthorpiiLOTUS Database
Thymus vulgarisKNApSAcK Database
Thymus X-porlockKNApSAcK Database
Trachyspermum ammi-
Trachyspermum anethifoliumLOTUS Database
Trichocolea tomentellaLOTUS Database
Trigonella foenum-graecumLOTUS Database
Umbellularia californicaLOTUS Database
Vaccinium corymbosumFooDB
Vaccinium virgatumLOTUS Database
Vaccinium vitis-idaeaLOTUS Database
Valeriana officinalisLOTUS Database
Vetiveria zizanioidesLOTUS Database
Vitex agnus-castusLOTUS Database
Xanthium strumariumLOTUS Database
Xylopia aromaticaLOTUS Database
Xylopia sericeaKNApSAcK Database
Zataria multifloraLOTUS Database
Zea maysLOTUS Database
Zea mays L.FooDB
Zingiber miogaLOTUS Database
Zingiber officinaleFooDB
Ziziphora hispanicaLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Cumene
  • Phenylpropane
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point51.5 °CNot Available
Boiling Point231.00 to 232.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.9 mg/mL at 20 °CNot Available
LogP3.30Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP3.16ALOGPS
logP3.43ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.59ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability17.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001878
DrugBank IDDB02513
Phenol Explorer Compound ID671
FoodDB IDFDB007331
KNApSAcK IDC00000155
Chemspider ID21105998
KEGG Compound IDC09908
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThymol
METLIN ID4245
PubChem Compound6989
PDB IDNot Available
ChEBI ID27607
Good Scents IDrw1019911
References
General References
  1. Kohlert C, Schindler G, Marz RW, Abel G, Brinkhaus B, Derendorf H, Grafe EU, Veit M: Systemic availability and pharmacokinetics of thymol in humans. J Clin Pharmacol. 2002 Jul;42(7):731-7. [PubMed:12092740 ]
  2. Kharchenko NK: [Dopamine content in blood and activity of alcohol-transforming enzymes in alcoholism]. Ukr Biokhim Zh (1978). 1997 Mar-Apr;69(2):87-92. [PubMed:9463245 ]
  3. Haeseler G, Maue D, Grosskreutz J, Bufler J, Nentwig B, Piepenbrock S, Dengler R, Leuwer M: Voltage-dependent block of neuronal and skeletal muscle sodium channels by thymol and menthol. Eur J Anaesthesiol. 2002 Aug;19(8):571-9. [PubMed:12200946 ]
  4. Attin R, Tuna A, Attin T, Brunner E, Noack MJ: Efficacy of differently concentrated chlorhexidine varnishes in decreasing Mutans streptococci and lactobacilli counts. Arch Oral Biol. 2003 Jul;48(7):503-9. [PubMed:12798153 ]
  5. Sotto A, Alvarez JL, Garcia B, Pomar F, Cendan A: [Acute hepatic lesion caused by Giardia lamblia]. Rev Esp Enferm Dig. 1990 Jan;77(1):24-8. [PubMed:2334580 ]
  6. Chen Y, Pietrzyk RA, Whitson PA: Quantification of urinary uric acid in the presence of thymol and thimerosal by high-performance liquid chromatography. J Chromatogr A. 1997 Feb 28;763(1-2):187-92. [PubMed:9129322 ]
  7. Kohlert C, Abel G, Schmid E, Veit M: Determination of thymol in human plasma by automated headspace solid-phase microextraction-gas chromatographic analysis. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Feb 5;767(1):11-8. [PubMed:11863281 ]
  8. Kern M, Fechtig T, Strub JR: Influence of water storage and thermal cycling on the fracture strength of all-porcelain, resin-bonded fixed partial dentures. J Prosthet Dent. 1994 Mar;71(3):251-6. [PubMed:8164166 ]
  9. Hazout S, Lockhart AM, Taillefer MH, Philippon C, Valleron AJ, Dhumeaux D: The thymol turbidity test and determination of serum cholesterol : two tests to abandon in the routine evaluation of liver function. Biomedicine. 1978 Oct;28(5):288-92. [PubMed:743555 ]
  10. Gentile S, Bajema BL, Baldini G, Lunazzi G, Groothuis GM, Tiribelli C, Meijer DK, Sottocasa GL: Measurement of the association of cholephylic organic anions with different binding proteins. Biochem Pharmacol. 1985 Jul 15;34(14):2439-44. [PubMed:4015687 ]