desmosterol   Click here for help

GtoPdb Ligand ID: 2748

PDB Ligand
Compound class: Metabolite
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 4
Topological polar surface area 20.23
Molecular weight 384.34
XLogP 9.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC=C(C)C)C)C)C1)C
Isomeric SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C
InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key AVSXSVCZWQODGV-DPAQBDIFSA-N
Natural/Endogenous Targets
Target
Farnesoid X receptor-β
Selectivity at nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Liver X receptor-β Hs Agonist Agonist 5.8 pKi - 2
pKi 5.8 (Ki 1.4x10-6 M) [2]
Liver X receptor-α Hs Agonist Agonist 5.5 pKi - 2
pKi 5.5 (Ki 2.9x10-6 M) [2]
Farnesoid X receptor-β Ligand is endogenous in the given species Mm Agonist Agonist 5.0 pEC50 - 1
pEC50 5.0 [1]