pregnenolone sulphate   Click here for help

GtoPdb Ligand ID: 4290

Synonyms: pregnenolone sulfate | PREGS
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 89.05
Molecular weight 396.2
XLogP 3.54
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)O
Isomeric SMILES CC(=O)[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
InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Sodium/bile acid and sulphated solute cotransporter 6 1
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
glycine receptor α1 subunit Hs Antagonist Antagonist 5.7 pKi -
pKi 5.7 (Ki 1.9x10-6 M)
glycine receptor α2 subunit Hs Antagonist Antagonist 5.3 pKi -
pKi 5.3 (Ki 5.5x10-6 M)
glycine receptor β subunit Hs Antagonist Antagonist 5.0 – 5.6 pKi -
pKi 5.6 (Ki 2.7x10-6 M) when co-expressed with the α1 subunit
pKi 5.0 (Ki 1.01x10-5 M) when co-expressed with the α2 subunit
TRPM3 Ligand is endogenous in the given species Hs Activator - 4.9 pEC50 - 3
pEC50 4.9 [3]
TRPM1 Ligand is endogenous in the given species Hs Activator - - - - 2
Ligand mentioned in the following text fields