artepillin C   Click here for help

GtoPdb Ligand ID: 6302

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2D Structure
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Physico-chemical Properties
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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
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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+
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Activator Activation 5.7 pEC50 - 1
pEC50 5.7 (EC50 1.8x10-6 M) [1]
Description: Calcium imaging
Conditions: HEK293 cells transfected with human TRPA1 loaded with Fura-2