NAV

Patulin

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
3D
Similar Structures
Weight
Average: 154.1201
Monoisotopic: 154.02660868
Chemical Formula
C7H6O4
Synonyms
  • Clavacin
  • Clavatin
  • Claviformin
  • Expansine
  • Mycoin C3
  • Patulin
  • Patuline
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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

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
Human Metabolome Database
HMDB0034299
KEGG Compound
C16748
ChemSpider
4534
BindingDB
50158841
ChEBI
74926
ChEMBL
CHEMBL294018
Wikipedia
Patulin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4Unknown StatusTreatmentHelicobacter Pylori Infection1

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 Solubility163.0 mg/mLALOGPS
logP-0.27ALOGPS
logP-0.38Chemaxon
logS0.02ALOGPS
pKa (Strongest Acidic)11.65Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.76 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity37.03 m3·mol-1Chemaxon
Polarizability13.77 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-004i-9700000000-5a48339184b0b8962504
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-71f97bfefa03ee683110
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-a1c0e8a6f4c07df78a6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06vr-0900000000-904f1e89f3ee43bebeca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0900000000-c69df93dddbf21aa7623
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06tf-9800000000-4a5356b84db73a1a9af0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-b6bbed957fc090202e55
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]-130.2862784
predicted
DarkChem Lite v0.1.0
[M-H]-124.90912
predicted
DeepCCS 1.0 (2019)
[M+H]+130.6088784
predicted
DarkChem Lite v0.1.0
[M+H]+128.74075
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.3703784
predicted
DarkChem Lite v0.1.0
[M+Na]+137.71677
predicted
DeepCCS 1.0 (2019)

Drug created at December 10, 2019 18:57 / Updated at June 12, 2020 16:53