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GtoPdb Ligand ID: 433

Synonyms: desmethoxykhellin
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 52.58
Molecular weight 230.06
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1c2c(=O)cc(oc2cc2c1cco2)C
Isomeric SMILES COc1c2c(=O)cc(oc2cc2c1cco2)C
InChI InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
InChI Key NZVQLVGOZRELTG-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 4.4 pKi - 1
pKi 4.4 [1]
A3 receptor Hs Antagonist Antagonist 4.2 pKi - 1
pKi 4.2 [1]