compound 9a [Patil et al., 1989]   

GtoPdb Ligand ID: 2958

Compound class: Synthetic organic
Comment: This ligand is compound 9a from reference [1] which can be accessed here.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 49.83
Molecular weight 290.19
XLogP 5.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCC#CC#CC1OC1CCCC(=O)O
Isomeric SMILES CCCCCCCCC#CC#CC1OC1CCCC(=O)O
InChI InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)
InChI Key XLDNBXDVNANPCY-UHFFFAOYSA-N
References
1. Patil AD, ChanJA, Lois-Flamberg P, Mayer RJ, Westley JW. (1989)
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase.
J. Nat. Prod., 52: 153-161.