Summary

IMPPAT Phytochemical identifier: IMPHY004516

Phytochemical name: Eupatilin

Synonymous chemical names:
eupatilin

External chemical identifiers:
CID:5273755, ChEMBL:CHEMBL312750, ChEBI:4932, ZINC:ZINC000006018691, FDASRS:4D58O05490, SureChEMBL:SCHEMBL1033509, MolPort-008-155-866

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O

InChI:
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3

InChIKey:
DRRWBCNQOKKKOL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccc=O)cco6)cccc6O))OC)))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.174

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Chemical structure download