Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006757

Phytochemical name: Isopiperitenone

Synonymous chemical names:
iso-piperitenone, isopiperitenone, Isopiperitenone

External chemical identifiers:
CID:CID_79036, ChEBI:CHEBI:50110, SureChEMBL:SCHEMBL300586

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Chemical structure information

SMILES:
CC1=CC(=O)C(CC1)C(=C)C

InChI:
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3

InChIKey:
SEZLYIWMVRUIKT-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC6))C=C)C

Functional groups:
CC(=O)C=C(C)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.432

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Chemical structure download