grifolic acid methyl ether   Click here for help

GtoPdb Ligand ID: 5589

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 66.76
Molecular weight 386.25
XLogP 7.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C)c(c(c1CC=C(CCC=C(CCC=C(C)C)C)C)O)C(=O)O
Isomeric SMILES COc1cc(C)c(c(c1C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C(=O)O
InChI InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(28-6)15-19(5)22(23(20)25)24(26)27/h9,11,13,15,25H,7-8,10,12,14H2,1-6H3,(H,26,27)/b17-11+,18-13+
InChI Key ARZABMWMUVWDJX-OUBUNXTGSA-N
References
1. Hara T, Hirasawa A, Sun Q, Sadakane K, Itsubo C, Iga T, Adachi T, Koshimizu TA, Hashimoto T, Asakawa Y et al.. (2009)
Novel selective ligands for free fatty acid receptors GPR120 and GPR40.
Naunyn Schmiedebergs Arch. Pharmacol., 380 (3): 247-55. [PMID:19471906]
2. Sun Q, Hirasawa A, Hara T, Kimura I, Adachi T, Awaji T, Ishiguro M, Suzuki T, Miyata N, Tsujimoto G. (2010)
Structure-Activity Relationships of GPR120 Agonists Based on a Docking Simulation.
Mol. Pharmacol., 78 (5): 804-10. [PMID:20685848]