MRS1093   Click here for help

GtoPdb Ligand ID: 399

Synonyms: 3,7-Diethoxy-5-hydroxyflavone | MRS-1093
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 68.9
Molecular weight 326.12
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCOc1cc(O)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
Isomeric SMILES CCOc1cc(O)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
InChI InChI=1S/C19H18O5/c1-3-22-13-10-14(20)16-15(11-13)24-18(12-8-6-5-7-9-12)19(17(16)21)23-4-2/h5-11,20H,3-4H2,1-2H3
InChI Key ZPEWNDIPSPULBP-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]