Parasorbic acid

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

Identification

Generic Name
Parasorbic acid
DrugBank Accession Number
DB14121
Background

Sole constituent of "Vogelbeerol" oil obtained by steam distillation of the acidified juice of the ripe berries of the mountain ash.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 112.128
Monoisotopic: 112.052429498
Chemical Formula
C6H8O2
Synonyms
  • (+)-Parasorbinsaeure
  • (S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
  • 2-Hexen-5,1-olide
  • 5-Hydroxy-2-hexenoic acid lactone
  • gamma-Hexenolactone
  • Parascorbic acid
  • Sorbic oil

Pharmacology

Indication

Not Available

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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

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

Products

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Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
M-Frumax22Tablet, chewable0.086 g/100gOralMbg Inc (Korea Institute of Science Development)2018-02-022019-02-02US flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
M-Frumax22Parasorbic acid (0.086 g/100g)Tablet, chewableOralMbg Inc (Korea Institute of Science Development)2018-02-022019-02-02US flag

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrans
Sub Class
Pyranones and derivatives
Direct Parent
Dihydropyranones
Alternative Parents
Enoate esters / Lactones / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteromonocyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dihydropyranone / Enoate ester / Hydrocarbon derivative / Lactone / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyranone (CHEBI:7926)
Affected organisms
Not Available

Chemical Identifiers

UNII
DCN48OUK3T
CAS number
10048-32-5
InChI Key
DYNKRGCMLGUEMN-YFKPBYRVSA-N
InChI
InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1
IUPAC Name
(6S)-6-methyl-5,6-dihydro-2H-pyran-2-one
SMILES
C[C@H]1CC=CC(=O)O1

References

General References
Not Available
KEGG Compound
C08502
ChemSpider
390245
RxNav
1998743
ChEBI
7926
ChEMBL
CHEMBL2252704
Wikipedia
Parasorbic_acid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Tablet, chewableOral0.086 g/100g
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility26.6 mg/mLALOGPS
logP0.74ALOGPS
logP1.24Chemaxon
logS-0.62ALOGPS
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity30.42 m3·mol-1Chemaxon
Polarizability11.23 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kp-9100000000-5f333f96cda6a4c57eb0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9100000000-f0712645932fec063f34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-1e11255c6a8712f39f00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-3cc2d47315b6df8ac150
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9000000000-4181a9aa59e6aaf8743b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9000000000-128ebf92f42597601bbc
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]-118.1048947
predicted
DarkChem Lite v0.1.0
[M-H]-122.41044
predicted
DeepCCS 1.0 (2019)
[M+H]+118.9780947
predicted
DarkChem Lite v0.1.0
[M+H]+125.009636
predicted
DeepCCS 1.0 (2019)
[M+Na]+118.6168947
predicted
DarkChem Lite v0.1.0
[M+Na]+133.66606
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2018 21:56 / Updated at June 12, 2020 16:53