Summary

IMPPAT Phytochemical identifier: IMPHY017415

Phytochemical name: Allyl alpha-ionone

Synonymous chemical names:
allylionone

External chemical identifiers:
CID:5365976, ChEMBL:CHEMBL3184724, ChEBI:168531, FDASRS:8IP66F9ODG, SureChEMBL:SCHEMBL232005, MolPort-001-766-682

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Chemical structure information

SMILES:
C=CCCC(=O)/C=C/C1C(=CCCC1(C)C)C

InChI:
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+

InChIKey:
FXCYGAGBPZQRJE-ZHACJKMWSA-N

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

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

NP-Likeness score: 2.333

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Chemical structure download