Summary

IMPPAT Phytochemical identifier: IMPHY007530

Phytochemical name: Ageratone

Synonymous chemical names:
ageratone

External chemical identifiers:
CID:90470827, ZINC:ZINC000096328989

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Chemical structure information

SMILES:
CC(=O)OCC(=C)c1oc2c(c1)cc(c(c2)O)C(=O)C

InChI:
InChI=1S/C15H14O5/c1-8(7-19-10(3)17)14-5-11-4-12(9(2)16)13(18)6-15(11)20-14/h4-6,18H,1,7H2,2-3H3

InChIKey:
BAIHFAXNLDBEGE-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC=C)coccc5)cccc6)O))C=O)C

Functional groups:
COC(C)=O, cC(=C)C, cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2occc2c1

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.841

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Chemical structure download