Summary

IMPPAT Phytochemical identifier: IMPHY004948

Phytochemical name: Calacone

Synonymous chemical names:
calacone

External chemical identifiers:
CID:5315607

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Chemical structure information

SMILES:
CC(=C)CCC1=C(CCC(C1=O)C)C(C)C

InChI:
InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3

InChIKey:
GPXJKVFRKZAYCC-UHFFFAOYSA-N

DeepSMILES:
CC=C)CCC=CCCCC6=O))C))))CC)C

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.865

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Chemical structure download