farnesol   

GtoPdb Ligand ID: 3215

Synonyms: FCI 119a
Comment: The structure of farnesol shown here does not specify cis/trans isomerism of the two double bonds. Farnesol is available for purchase in cis,cis-, trans,trans-, cis,trans- and trans,cis- forms, and these variations are shown on other databases. Hinson et al. (1997) does not specify which form of the compound was used.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 20.23
Molecular weight 222.2
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC=C(CCC=C(CCC=C(C)C)C)C
Isomeric SMILES OCC=C(CCC=C(CCC=C(C)C)C)C
InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChI Key CRDAMVZIKSXKFV-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mevalonate kinase Hs Inhibitor Competitive 4.1 pKi - 1
pKi 4.1 (Ki 7.2x10-5 M) [1]
Description: recombinant enzyme expressed in E coli cells. Spectrophotometric assay
Conditions: pH 7.0, 25°C. Saturating concentrations of substrates, 0.16-5mM ATP