Summary

IMPPAT Phytochemical identifier: IMPHY010541

Phytochemical name: 1-Bisabolone

Synonymous chemical names:
1-bisabolone, 6r, 7r-bisabolone, 6r,7r-bisabolone, 6s,7r-bisabolone, bisabola-3,10-dien-2-one, bisabolone (6r,7r-), bisabolone-(6s,7r)

External chemical identifiers:
CID:10421034

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Chemical structure information

SMILES:
CC(=CCC[C@@H]([C@H]1CCC(=CC1=O)C)C)C

InChI:
InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1

InChIKey:
KNOUERLLBMJGLF-UONOGXRCSA-N

DeepSMILES:
CC=CCC[C@@H][C@H]CCC=CC6=O)))C)))))C)))))C

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.759

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Chemical structure download