eugenol   

GtoPdb Ligand ID: 2425

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 29.46
Molecular weight 164.08
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CCc1ccc(c(c1)OC)O
Isomeric SMILES C=CCc1ccc(c(c1)OC)O
InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
InChI Key RRAFCDWBNXTKKO-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
2-Methoxy-4-prop-2-enylphenol
Database Links
BindingDB Ligand 50164168
CAS Registry No. 97-53-0 (source: ChEBI)
ChEBI CHEBI:4917
ChEMBL Ligand CHEMBL42710
DrugCentral Ligand 4648
GtoPdb PubChem SID 135650247
PubChem CID 3314
RCSB PDB Ligand EOL
Search Google for chemical match using the InChIKey RRAFCDWBNXTKKO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RRAFCDWBNXTKKO
Search UniChem for chemical match using the InChIKey RRAFCDWBNXTKKO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RRAFCDWBNXTKKO
Wikipedia Eugenol