carvacrol   Click here for help

GtoPdb Ligand ID: 2497

PDB Ligand
Compound class: Natural product
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 20.23
Molecular weight 150.1
XLogP 3.25
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccc(c(c1)O)C)C
Isomeric SMILES CC(c1ccc(c(c1)O)C)C
InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChI Key RECUKUPTGUEGMW-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
2-methyl-5-propan-2-ylphenol
Database Links Click here for help
BindingDB Ligand 50240433
CAS Registry No. 499-75-2 (source: NCI)
ChEBI CHEBI:3440
ChEMBL Ligand CHEMBL281202
GtoPdb PubChem SID 53801081
LIPID MAPS LMPR0102090017
PubChem CID 10364
RCSB PDB Ligand S5V
Search Google for chemical match using the InChIKey RECUKUPTGUEGMW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RECUKUPTGUEGMW
UniChem Compound Search for chemical match using the InChIKey RECUKUPTGUEGMW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RECUKUPTGUEGMW-UHFFFAOYSA-N
Wikipedia Carvacrol

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MedChemExpress
Carvacrol (links to external site)
Cat. No. HY-N0711