Summary

IMPPAT Phytochemical identifier: IMPHY006587

Phytochemical name: Justicidin G

Synonymous chemical names:
justicidin g

External chemical identifiers:
CID:71587721, ZINC:ZINC000014640936, FDASRS:W89XXX2O4Y, SureChEMBL:SCHEMBL15624848

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Chemical structure information

SMILES:
COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H14O7/c1-23-19-12-5-13-14(7-24-21(13)22)18(11(12)6-17-20(19)28-9-27-17)10-2-3-15-16(4-10)26-8-25-15/h2-6H,7-9H2,1H3

InChIKey:
VINGQMQXGDIELG-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9ccC=O)OCc5c9cccccc6)OCO5

Functional groups:
c1cOCO1, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3

Scaffold Graph/Node level:
OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.19

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Chemical structure download