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Zingerone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Zingerone
DrugBank Accession Number
DB15589
Background

Zingerone is a pungent component of ginger.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.2271
Monoisotopic: 194.094294314
Chemical Formula
C11H14O3
Synonyms
  • Gingerone
  • Vanillyl acetone
  • Vanillylacetone
  • Zingerone
  • Zingherone
  • Zingiberone
External IDs
  • FEMA No. 3124
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4MMW850892
CAS number
122-48-5
InChI Key
OJYLAHXKWMRDGS-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
IUPAC Name
4-(4-hydroxy-3-methoxyphenyl)butan-2-one
SMILES
COC1=CC(CCC(C)=O)=CC=C1O

References

General References
Not Available
Human Metabolome Database
HMDB0032590
KEGG Compound
C17497
ChemSpider
28952
BindingDB
50304073
RxNav
2199325
ChEBI
68657
ChEMBL
CHEMBL25894
ZINC
ZINC000000526834
Wikipedia
Zingerone

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.567 mg/mLALOGPS
logP2.02ALOGPS
logP1.92Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.95Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.96 m3·mol-1Chemaxon
Polarizability20.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-5900000000-42ac2a1b364f92df5152
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-71add650eab821d20d80
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3900000000-482fb69ce7ec1a58e76f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0550-4900000000-6a885d585d71fb27ad0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6900000000-3f8c5523d30510cd7281
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-4900000000-29744a1f4939b36b7a72
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pxr-9700000000-24e37fb99d27a1300daf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.8196687
predicted
DarkChem Lite v0.1.0
[M-H]-142.7462194
predicted
DarkChem Lite v0.1.0
[M-H]-153.2510687
predicted
DarkChem Lite v0.1.0
[M-H]-153.2700687
predicted
DarkChem Lite v0.1.0
[M-H]-143.45459
predicted
DeepCCS 1.0 (2019)
[M+H]+151.1964687
predicted
DarkChem Lite v0.1.0
[M+H]+149.8494396
predicted
DarkChem Lite v0.1.0
[M+H]+154.4943687
predicted
DarkChem Lite v0.1.0
[M+H]+153.6421687
predicted
DarkChem Lite v0.1.0
[M+H]+146.35286
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.8567687
predicted
DarkChem Lite v0.1.0
[M+Na]+153.4292393
predicted
DarkChem Lite v0.1.0
[M+Na]+153.1399687
predicted
DarkChem Lite v0.1.0
[M+Na]+155.45815
predicted
DeepCCS 1.0 (2019)

Drug created at December 10, 2019 19:07 / Updated at June 12, 2020 16:53