schisandrin A   Click here for help

GtoPdb Ligand ID: 2769

Synonyms: (-)-deoxyschisandrin | (-)-dimethylgomisin J
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 55.38
Molecular weight 416.22
XLogP 5.66
No. Lipinski's rules broken 1
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Canonical SMILES COc1c2c(CC(C)C(Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC
Isomeric SMILES COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC
InChI InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Pregnane X receptor Mm Agonist Agonist 5.9 pEC50 - 1
pEC50 5.9 [1]
Pregnane X receptor Hs Agonist Agonist 5.7 pEC50 - 1
pEC50 5.7 [1]