Summary

IMPPAT Phytochemical identifier: IMPHY004931

Phytochemical name: Justicidin D

Synonymous chemical names:
justicidin d, neojusticin, neojusticin a, neojusticins a

External chemical identifiers:
CID:5318737, ChEMBL:CHEMBL455369, FDASRS:64H3QN80N2, SureChEMBL:SCHEMBL15624855

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Chemical structure information

SMILES:
COc1c2C(=O)OCc2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2

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

InChIKey:
WOELDRZIQLRDQB-UHFFFAOYSA-N

DeepSMILES:
COccC=O)OCc5ccc9ccOCOc5c9)))))))))cccccc6)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: 0.866

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Chemical structure download