Summary

IMPPAT Phytochemical identifier: IMPHY008237

Phytochemical name: Gomisin O

Synonymous chemical names:
gomisin o

External chemical identifiers:
CID:5317808, ChEMBL:CHEMBL522973, ZINC:ZINC000015262534, FDASRS:203U4U9E2M, SureChEMBL:SCHEMBL1788230, MolPort-039-339-044

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Chemical structure information

SMILES:
COc1cc2[C@H](O)[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1

InChI:
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1

InChIKey:
GWDFJIBHVSYXQL-SYTFOFBDSA-N

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

Functional groups:
CO, 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: 1.924

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Chemical structure download