BADGE   Click here for help

GtoPdb Ligand ID: 2708

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 43.52
Molecular weight 312.14
XLogP 4.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccc(cc1)OC1OC1)(c1ccc(cc1)OC1OC1)C
Isomeric SMILES CC(c1ccc(cc1)OC1OC1)(c1ccc(cc1)OC1OC1)C
InChI InChI=1S/C19H20O4/c1-19(2,13-3-7-15(8-4-13)22-17-11-20-17)14-5-9-16(10-6-14)23-18-12-21-18/h3-10,17-18H,11-12H2,1-2H3
InChI Key ZJXRWCYQPVZNIC-UHFFFAOYSA-N
References
1. Bishop-Bailey D, Hla T, Warner TD. (2000)
Bisphenol A diglycidyl ether (BADGE) is a PPARgamma agonist in an ECV304 cell line.
Br J Pharmacol, 131 (4): 651-4. [PMID:11030710]
2. Wright HM, Clish CB, Mikami T, Hauser S, Yanagi K, Hiramatsu R, Serhan CN, Spiegelman BM. (2000)
A synthetic antagonist for the peroxisome proliferator-activated receptor gamma inhibits adipocyte differentiation.
J Biol Chem, 275 (3): 1873-7. [PMID:10636887]