Summary

IMPPAT Phytochemical identifier: IMPHY012710

Phytochemical name: Justirumalin

Synonymous chemical names:
justirumalin

External chemical identifiers:
CID:5273807, ZINC:ZINC000014640895, SureChEMBL:SCHEMBL2958006

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Chemical structure information

SMILES:
O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2O)ccc2c1OCO2

InChI:
InChI=1S/C20H12O7/c21-18-10-2-4-13-19(27-8-25-13)16(10)15(17-11(18)6-23-20(17)22)9-1-3-12-14(5-9)26-7-24-12/h1-5,21H,6-8H2

InChIKey:
UGUCEZIVNNWSAY-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5ccccccc6)OCO5))))))))ccc6O))cccc6OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CCC4OCOC4C3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CCC4CCCC4C3C(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: 1.115

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Chemical structure download