cholesterol sulphate   

GtoPdb Ligand ID: 2738

Synonyms: cholesteryl sulfate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 71.98
Molecular weight 466.31
XLogP 9.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)O)C)C
Isomeric SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C)C
InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key BHYOQNUELFTYRT-DPAQBDIFSA-N
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
RAR-related orphan receptor-α Hs Agonist Agonist - - - 1-2
[1-2]