Summary

IMPPAT Phytochemical identifier: IMPHY004207

Phytochemical name: Schizandrin

Synonymous chemical names:
schisandrin, schizandrin, wuweizichun a

External chemical identifiers:
CID:3001664, ChEMBL:CHEMBL253688, ZINC:ZINC000003799118, FDASRS:G01BQC0879, SureChEMBL:SCHEMBL568558, MolPort-006-668-564

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Chemical structure information

SMILES:
COc1c(OC)cc2c(-c3c(cc(c(c3OC)OC)OC)C[C@@H]([C@@](C2)(C)O)C)c1OC

InChI:
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1

InChIKey:
YEFOAORQXAOVJQ-RZFZLAGVSA-N

DeepSMILES:
COccOC))ccc-cccccc6OC)))OC)))OC))))C[C@@H][C@@]C8)C)O))C)))))c6OC

Functional groups:
CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2CCCCC2C2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 1.318

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Chemical structure download