Summary

IMPPAT Phytochemical identifier: IMPHY004134

Phytochemical name: gomisin N

Synonymous chemical names:
gamma-schizandrin, gomisin n, wuweizisu b

External chemical identifiers:
CID:158103, ChEMBL:CHEMBL402435, ChEBI:4410, ZINC:ZINC000001531911, FDASRS:DKO6O75Z5V, SureChEMBL:SCHEMBL713266, MolPort-005-938-573

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1

InChI:
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1

InChIKey:
RTZKSTLPRTWFEV-OLZOCXBDSA-N

DeepSMILES:
COcccC[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5

Functional groups:
c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3

Scaffold Graph/Node level:
C1CCC2CC3OCOC3CC2C2CCCCC2C1

Scaffold Graph level:
C1CC2CC3CCCCC4CCCCC4C3CC2C1

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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: 1.242

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Chemical structure download