polygodial   Click here for help

GtoPdb Ligand ID: 10293

Compound class: Synthetic organic
Comment: Polygodial is a naturally occurring drimane sesquiterpene family aldehyde compound that is synthesized by plants and animals, often as a noxious natural deterrent. It elicits its pungent/irritant effects via activation of the TRPA1 ion channel [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 34.14
Molecular weight 234.16
XLogP 4.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O
Isomeric SMILES O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
InChI InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
InChI Key AZJUJOFIHHNCSV-KCQAQPDRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Database Links Click here for help
BindingDB Ligand 50318479
ChEMBL Ligand CHEMBL254550
GtoPdb PubChem SID 381744974
PubChem CID 72503
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Tocris
Polygodial
Cat. No. 3197