Patulin
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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
- Patulin
- DrugBank Accession Number
- DB15586
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 154.1201
Monoisotopic: 154.02660868 - Chemical Formula
- C7H6O4
- Synonyms
- Clavacin
- Clavatin
- Claviformin
- Expansine
- Mycoin C3
- Patulin
- Patuline
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
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 95X2BV4W8R
- CAS number
- 149-29-1
- InChI Key
- ZRWPUFFVAOMMNM-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
- IUPAC Name
- 4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one
- SMILES
- OC1OCC=C2OC(=O)C=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0034299
- KEGG Compound
- C16748
- ChemSpider
- 4534
- BindingDB
- 50158841
- ChEBI
- 74926
- ChEMBL
- CHEMBL294018
- Wikipedia
- Patulin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Unknown Status Treatment Helicobacter Pylori Infection 1
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
Property Value Source Water Solubility 163.0 mg/mL ALOGPS logP -0.27 ALOGPS logP -0.38 Chemaxon logS 0.02 ALOGPS pKa (Strongest Acidic) 11.65 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.03 m3·mol-1 Chemaxon Polarizability 13.77 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9700000000-5a48339184b0b8962504 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-71f97bfefa03ee683110 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-a1c0e8a6f4c07df78a6b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06vr-0900000000-904f1e89f3ee43bebeca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0900000000-c69df93dddbf21aa7623 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06tf-9800000000-4a5356b84db73a1a9af0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-b6bbed957fc090202e55 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]- 130.2862784 predictedDarkChem Lite v0.1.0 [M-H]- 124.90912 predictedDeepCCS 1.0 (2019) [M+H]+ 130.6088784 predictedDarkChem Lite v0.1.0 [M+H]+ 128.74075 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.3703784 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.71677 predictedDeepCCS 1.0 (2019)
Drug created at December 10, 2019 18:57 / Updated at June 12, 2020 16:53