Summary

IMPPAT Phytochemical identifier: IMPHY014602

Phytochemical name: Bisabola-3,10-diene-2-one

Synonymous chemical names:
bisabola-3,10-diene-2-one

External chemical identifiers:
CID:101926857

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Chemical structure information

SMILES:
CC(=CCCC(C1CC=C(C(=O)C1)C)C)C

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

InChIKey:
RXQJYYWBIOOIKD-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCCCC=CC=O)C6))C)))))C)))))C

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

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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: 2.642

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Chemical structure download