carvacrol   

GtoPdb Ligand ID: 2497

2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
Classification
Compound class Natural product or derivative
IUPAC Name
2-methyl-5-propan-2-ylphenol
Database Links
BindingDB Ligand 50240433
CAS Registry No. 499-75-2 (source: NCI)
ChEBI CHEBI:3440
ChEMBL Ligand CHEMBL281202
GtoPdb PubChem SID 53801081
PubChem CID 10364
Search Google for chemical match using the InChIKey RECUKUPTGUEGMW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RECUKUPTGUEGMW
Search UniChem for chemical match using the InChIKey RECUKUPTGUEGMW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RECUKUPTGUEGMW
Wikipedia Carvacrol