Summary

IMPPAT Phytochemical identifier: IMPHY009240

Phytochemical name: (+/-)-Gomisin M1

Synonymous chemical names:
schisanhenol b

External chemical identifiers:
CID:128150, ChEMBL:CHEMBL463499, FDASRS:C0678JED3A, MolPort-047-585-420

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Chemical structure information

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

InChI:
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1

InChIKey:
OGJPBGDUYKEQLA-NEPJUHHUSA-N

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

Functional groups:
c1cOCO1, cO, 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: 1.616

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Chemical structure download