artepillin C   

GtoPdb Ligand ID: 6302

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 57.53
Molecular weight 300.17
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=CCc1cc(C=CC(=O)O)cc(c1O)CC=C(C)C)C
Isomeric SMILES CC(=CCc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)C
InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
InChI Key KABCFARPAMSXCC-JXMROGBWSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Database Links
CAS Registry No. 72944-19-5 (source: Scifinder)
ChEMBL Ligand CHEMBL456309
GtoPdb PubChem SID 178102921
PubChem CID 5472440
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