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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
References
1. Karton Y, Jiang JL, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA. (1996)
Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists.
J. Med. Chem., 39 (12): 2293-301. [PMID:8691424]