picrotin   Click here for help

GtoPdb Ligand ID: 4286

Compound class: Synthetic organic
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 7
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 105.59
Molecular weight 310.11
XLogP -0.99
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C
Isomeric SMILES O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
InChI InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
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 Channel blocker - 5.3 pIC50 -
pIC50 5.3 (IC50 5.2x10-6 M)
glycine receptor α3 subunit Hs Channel blocker - 5.2 pIC50 -
pIC50 5.2 (IC50 6x10-6 M)
glycine receptor α2 subunit Hs Channel blocker - 4.9 pIC50 -
pIC50 4.9 (IC50 1.31x10-5 M)
glycine receptor β subunit Hs Channel blocker - 4.6 pIC50 -
pIC50 4.6 (IC50 2.7x10-5 M) when co-expressed with the α1 subunit
pIC50 4.6 (IC50 2.4x10-5 M) when co-expressed with the α3 subunit
Ligand mentioned in the following text fields