Summary

IMPPAT Phytochemical identifier: IMPHY016466

Phytochemical name: beta-Ionone epoxide

Synonymous chemical names:
5,6-epoxy-β-ionone, beta-ionone epoxide, β- ionone epoxide, β-ionone epoxide

External chemical identifiers:
CID:5352481, ChEMBL:CHEMBL3355912, SureChEMBL:SCHEMBL1774698

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Chemical structure information

SMILES:
CC(=O)/C=C/C12OC2(C)CCCC1(C)C

InChI:
InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+

InChIKey:
ZTJZJYUGOJYHCU-RMKNXTFCSA-N

DeepSMILES:
CC=O)/C=C/COC3C)CCCC7C)C

Functional groups:
CC(=O)/C=C/C1(C)OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2OC2C1

Scaffold Graph/Node level:
C1CCC2OC2C1

Scaffold Graph level:
C1CCC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.947

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Chemical structure download