prostaglandin A2   Click here for help

GtoPdb Ligand ID: 6279

Synonyms: medullin | PGA2
PDB Ligand
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 74.6
Molecular weight 334.21
XLogP 3.82
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChI Key MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Ligand is endogenous in the given species Mm Activator Activation 4.6 pEC50 - 1
pEC50 4.6 [1]
Description: Calcium imaging
Conditions: Mouse dorsal root ganglion neurons loaded with Fura-2