Summary

IMPPAT Phytochemical identifier: IMPHY005998

Phytochemical name: beta-Irone

Synonymous chemical names:
beta-irone

External chemical identifiers:
CID:5375215, FDASRS:W8NW93JQ9H, SureChEMBL:SCHEMBL873116

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Chemical structure information

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

InChI:
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+

InChIKey:
BGKCUGPVLVNPSG-CMDGGOBGSA-N

DeepSMILES:
CC=O)/C=C/C=CC)CCCC6C)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Megastigmanes

NP-Likeness score: 2.08

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Chemical structure download