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
SMILES / InChI / InChIKey
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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+
InChI Key JEJFTTRHGBKKEI-OKILXGFUSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene
Synonyms Click here for help
(-)-deoxyschisandrin | (-)-dimethylgomisin J
Database Links Click here for help
CAS Registry No. 61281-38-7 (source: Scifinder)
ChEMBL Ligand CHEMBL253908
GtoPdb PubChem SID 135652716
PubChem CID 155256
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