Parasorbic acid
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Over the Counter Products
Name Dosage Strength Route Labeller Marketing Start Marketing End Region Image M-Frumax22 Tablet, chewable 0.086 g/100g Oral Mbg Inc (Korea Institute of Science Development) 2018-02-02 2019-02-02 US - Unapproved/Other Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image M-Frumax22 Parasorbic acid (0.086 g/100g) Tablet, chewable Oral Mbg Inc (Korea Institute of Science Development) 2018-02-02 2019-02-02 US
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
- External Links
- KEGG Compound
- C08502
- ChemSpider
- 390245
- 1998743
- ChEBI
- 7926
- ChEMBL
- CHEMBL2252704
- Wikipedia
- Parasorbic_acid
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Tablet, chewable Oral 0.086 g/100g - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 26.6 mg/mL ALOGPS logP 0.74 ALOGPS logP 1.24 Chemaxon logS -0.62 ALOGPS pKa (Strongest Basic) -6.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 30.42 m3·mol-1 Chemaxon Polarizability 11.23 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kp-9100000000-5f333f96cda6a4c57eb0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9100000000-f0712645932fec063f34 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-1e11255c6a8712f39f00 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-3cc2d47315b6df8ac150 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-9000000000-4181a9aa59e6aaf8743b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-9000000000-128ebf92f42597601bbc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.1048947 predictedDarkChem Lite v0.1.0 [M-H]- 122.41044 predictedDeepCCS 1.0 (2019) [M+H]+ 118.9780947 predictedDarkChem Lite v0.1.0 [M+H]+ 125.009636 predictedDeepCCS 1.0 (2019) [M+Na]+ 118.6168947 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.66606 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2018 21:56 / Updated at June 12, 2020 16:53