Summary

IMPPAT Phytochemical identifier: IMPHY016473

Phytochemical name: alpha-Irone

Synonymous chemical names:
6-methyl-α-ionone, 6-methyl--ionone

External chemical identifiers:
CID:5371002, ChEMBL:CHEMBL3183603, ChEBI:10284, SureChEMBL:SCHEMBL158416

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Chemical structure information

SMILES:
CC(=O)/C=C/C1C(=CCC(C1(C)C)C)C

InChI:
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+

InChIKey:
JZQOJFLIJNRDHK-CMDGGOBGSA-N

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

Functional groups:
C/C=C/C(C)=O, CC=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(ε-), Megastigmanes

NP-Likeness score: 2.573

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Chemical structure download