Summary

IMPPAT Phytochemical identifier: IMPHY015547

Phytochemical name: Caryophylla-2(12),6(13)-dien-5-one

Synonymous chemical names:
caryophylla-2(12),6(13)-dien-5-one

External chemical identifiers:
CID:15825504

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Chemical structure information

SMILES:
C=C1CCC2C(C(=C)CCC1=O)CC2(C)C

InChI:
InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3

InChIKey:
ZZHHIRFCRIFTAN-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCC=C)CCC9=O)))))CC4C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCC2C(=C)CCC1=O

Scaffold Graph/Node level:
CC1CCC2CCC2C(C)CCC1O

Scaffold Graph level:
CC1CCC(C)C2CCC2CCC1C

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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: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.03

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Chemical structure download