Summary

IMPPAT Phytochemical identifier: IMPHY006304

Phytochemical name: Justicidin H

Synonymous chemical names:
justicidin h

External chemical identifiers:
CID:60194680, FDASRS:TE3TZ0U12Z

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)cc1c(c2c2cc3OCOc3cc2O)C(=O)OC1

InChI:
InChI=1S/C21H16O7/c1-24-15-4-10-3-11-8-26-21(23)19(11)20(12(10)5-16(15)25-2)13-6-17-18(7-14(13)22)28-9-27-17/h3-7,22H,8-9H2,1-2H3

InChIKey:
NXDFXQJRGLAEKK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cccc6cccOCOc5cc9O)))))))))))C=O)OC5

Functional groups:
c1cOCO1, cC(=O)OC, cO, 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: 1.105

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Chemical structure download