Summary

IMPPAT Phytochemical identifier: IMPHY001112

Phytochemical name: Taiwanin E

Synonymous chemical names:
taiwanin e

External chemical identifiers:
CID:493164, ChEMBL:CHEMBL468453, ZINC:ZINC000014640947, SureChEMBL:SCHEMBL15363973

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Chemical structure information

SMILES:
Oc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2

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

InChIKey:
YYFMUDJSHVYJGD-UHFFFAOYSA-N

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

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

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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: 0.974

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Chemical structure download