Summary

IMPPAT Phytochemical identifier: IMPHY001908

Phytochemical name: Justicidin F

Synonymous chemical names:
taiwanin e methyl ether

External chemical identifiers:
CID:11740369, ChEMBL:CHEMBL495475, FDASRS:T2Y57C9S7P, SureChEMBL:SCHEMBL11954034

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Chemical structure information

SMILES:
COc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2

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

InChIKey:
BBROIWXMVHRRMJ-UHFFFAOYSA-N

DeepSMILES:
COccCOC=O)c5ccc9ccOCOc5c9)))))))))cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(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: 0.925

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Chemical structure download