Structure Database (LMSD)
Common Name
Thymol
Systematic Name
Synonyms
3D model of Thymol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
Biological Context
Thymol is a terpenoid that has been found in T. vulgaris and has diverse biological activities.1,2,3,4,5 It activates transient receptor potential vanilloid 3 (TRPV3) currents in HEK293 cells expressing mouse or human TRPV3 when used at a concentration of 500 µM.2 Thymol is active against a variety of plant pathogenic fungi, including A. niger, A. ochraceus, Cladosporium, and F. oxysporum (MICs = 200, 125, 100, and 300 µg/ml, respectively).3 It is also active against the bacteria E. coli and S. aureus but not P. aeruginosa (MICs = 500, 500, and >1,000 µg/ml, respectively).4 Thymol inhibits lipid peroxidation in ox brain phospholipid liposomes by 45-82% when used at concentrations ranging from 0.067 to 0.664 mM and scavenges trichloromethylperoxyl (CCl3O2-) radicals.5 It also reduces inflammatory cell infiltration into the airway, decreases the levels of IL-4, IL-5, and IL-13 in bronchoalveolar lavage fluid (BALF), and prevents airway hyperresponsiveness in a mouse model of ovalbumin-induced allergic asthma when administered at a dose of 16 mg/kg.1 Formulations containing thymol have been used as food flavorings, antiseptics, and pesticides.
This information has been provided by Cayman Chemical
References
String Representations
InChiKey (Click to copy)
MGSRCZKZVOBKFT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
SMILES (Click to copy)
C1(C(C)C)=CC=C(C)C=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
1
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
159.17
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
2.82
Molar Refractivity
46.93
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Created at
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Updated at
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