1'-acetoxychavicol acetate   Click here for help

GtoPdb Ligand ID: 6298

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 52.6
Molecular weight 234.09
XLogP 2.22
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(c1ccc(cc1)OC(=O)C)OC(=O)C
Isomeric SMILES C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C
InChI InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Activator Activation 6.8 pEC50 - 1
pEC50 6.8 [1]
Description: FlexStation 2 Calcium imaging
Conditions: HEK293 cells expressing human TRPA1 loaded with Fluo-4