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)CInChI:InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3InChIKey:FFZCGQYOMOOQNB-UHFFFAOYSA-N
DeepSMILES:O=CCC)C))CCCCCCC=CC6))C)))))C
Functional groups:CC(C)=O, CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:C1=CCCCC1
Scaffold Graph/Node level:C1CCCCC1
Scaffold Graph level:C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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
Chemical structure download