Summary

IMPPAT Phytochemical identifier: IMPHY015981

Phytochemical name: 2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one

Synonymous chemical names:
tumerone, α- tumerone

External chemical identifiers:
CID:558173

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Chemical structure information

SMILES:
CC(=CC(=O)CC(C1=CC=C(CC1)C)C)C

InChI:
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3

InChIKey:
ZMIQNSSHYBJKIL-UHFFFAOYSA-N

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

Functional groups:
CC(=O)C=C(C)C, CC1=CC=C(C)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.55

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Chemical structure download