Summary

IMPPAT Phytochemical identifier: IMPHY001612

Phytochemical name: Justicidin A

Synonymous chemical names:
justicidin a

External chemical identifiers:
CID:159982, ChEMBL:CHEMBL508532, ChEBI:6093, FDASRS:Q58EXN1G4M, SureChEMBL:SCHEMBL168356

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Chemical structure information

SMILES:
COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC

InChI:
InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

InChIKey:
ANFSXHKDCKWWDB-UHFFFAOYSA-N

DeepSMILES:
COcccccccccc6)OCO5))))))))cC=O)OCc5cc9cc%13OC)))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21

Scaffold Graph/Node level:
OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12

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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: 0.894

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Chemical structure download