Summary

IMPPAT Phytochemical identifier: IMPHY004702

Phytochemical name: Dihydro-beta-ionone

Synonymous chemical names:
7,8-dihydro-β-ionone, d-dihydro-beta-ionone, dehydro-β-ionone, dihydro-beta-ionone, dihydro-p-ionone

External chemical identifiers:
CID:519382, ChEMBL:CHEMBL3188345, ChEBI:18015, ZINC:ZINC000002565574, FDASRS:710YK6CESE, SureChEMBL:SCHEMBL441670, MolPort-003-721-207

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Chemical structure information

SMILES:
CC(=O)CCC1=C(C)CCCC1(C)C

InChI:
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

InChIKey:
QJJDNZGPQDGNDX-UHFFFAOYSA-N

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

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

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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-)

NP-Likeness score: 1.74

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Chemical structure download