MRS928   

GtoPdb Ligand ID: 402

Synonyms: galangin trimethyl ether
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 57.9
Molecular weight 312.1
XLogP 4.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1
Isomeric SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1
InChI InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3
InChI Key CBTHKWVPSIGKMI-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]