Summary

IMPPAT Phytochemical identifier: IMPHY003164

Phytochemical name: Taiwanin C

Synonymous chemical names:
taiwanin c

External chemical identifiers:
CID:363127, ChEMBL:CHEMBL65755, ZINC:ZINC000001619649

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Chemical structure information

SMILES:
O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)cc2c(c1)OCO2

InChI:
InChI=1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2

InChIKey:
YMGOOHXUOWZQOE-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5ccccccc6)OCO5))))))))ccc6)cccc6)OCO5

Functional groups:
c1cOCO1, cC(=O)OC

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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: 0.791

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Chemical structure download