Summary

IMPPAT Phytochemical identifier: IMPHY013989

Phytochemical name: 2-Hepten-4-one, 6-hydroxy-2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-

Synonymous chemical names:
alpha-bisabolone

External chemical identifiers:
CID:558123

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Chemical structure information

SMILES:
CC(=CC(=O)CC(C1CCC(=CC1)C)(O)C)C

InChI:
InChI=1S/C15H24O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5,9,13,17H,6-8,10H2,1-4H3

InChIKey:
WDXJULFVOJUQJU-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCCCCC=CC6))C)))))O)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: 2.189

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Chemical structure download