Summary

IMPPAT Phytochemical identifier: IMPHY017947

Phytochemical name: Bisabolone

Synonymous chemical names:
bisabolone

Chemical structure information

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

InChI:
InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3

InChIKey:
FFZCGQYOMOOQNB-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))CCCCCCC=CC6))C)))))C

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

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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: 2.179

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Chemical structure download