Summary

IMPPAT Phytochemical identifier: IMPHY007138

Phytochemical name: Dehydrovomifoliol

Synonymous chemical names:
(+)-dehydrovomifoliol, 6-hydroxy-3-oxo-alpha-ionone, dehydrovomifoliol, dehydrovomifoliol (7-hydroxy-3-oxo-α-ionone)

External chemical identifiers:
CID:688492, ChEMBL:CHEMBL461278, ChEBI:4372, ZINC:ZINC000000057359, SureChEMBL:SCHEMBL15994623

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Chemical structure information

SMILES:
CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C

InChI:
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1

InChIKey:
JJRYPZMXNLLZFH-URWSZGRFSA-N

DeepSMILES:
CC=O)/C=C/[C@@]O)C=CC=O)CC6C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: 2.862

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Chemical structure download