Summary

IMPPAT Phytochemical identifier: IMPHY003272

Phytochemical name: Justicidin E

Synonymous chemical names:
justicidin e, justicidin-e

External chemical identifiers:
CID:363128, ChEMBL:CHEMBL304236, ZINC:ZINC000000005988, FDASRS:B41555M19R, SureChEMBL:SCHEMBL7659399

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Chemical structure information

SMILES:
O=C1OCc2c1cc1cc3OCOc3cc1c2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2

InChIKey:
VSMWRDYVLPCABE-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5ccccOCOc5cc9c%13cccccc6)OCO5

Functional groups:
c1cOCO1, cC(=O)OC

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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: 0.858

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Chemical structure download