Summary

IMPPAT Phytochemical identifier: IMPHY013962

Phytochemical name: schisandrin C

Synonymous chemical names:
wuweizisu c

External chemical identifiers:
CID:443027, ChEMBL:CHEMBL437412, ChEBI:10044, ZINC:ZINC000017968619, FDASRS:C8754W6B3G, SureChEMBL:SCHEMBL2406629, MolPort-039-052-291

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Chemical structure information

SMILES:
COc1c2-c3c(C[C@H]([C@H](Cc2cc2c1OCO2)C)C)cc1c(c3OC)OCO1

InChI:
InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+

InChIKey:
HTBWBWWADZJXID-TXEJJXNPSA-N

DeepSMILES:
COcc-ccC[C@H][C@H]Cc8ccc%12OCO5))))))))C))C)))cccc6OC)))OCO5

Functional groups:
c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)-c1cc3c(cc1CCCC2)OCO3

Scaffold Graph/Node level:
C1CCC2CC3OCOC3CC2C2CC3OCOC3CC2C1

Scaffold Graph level:
C1CC2CC3CCCCC4CC5CCCC5CC4C3CC2C1

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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: 1.115

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Chemical structure download