Epicatechin
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Epicatechin
- DrugBank Accession Number
- DB12039
- Background
Epicatechin has been used in trials studying the treatment of Pre-diabetes.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 290.2681
Monoisotopic: 290.07903818 - Chemical Formula
- C15H14O6
- Synonyms
- Not Available
- External IDs
- NSC-81161
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavans
- Direct Parent
- Catechins
- Alternative Parents
- 7-hydroxyflavonoids / 5-hydroxyflavonoids / 4'-hydroxyflavonoids / 3-hydroxyflavonoids / 3'-hydroxyflavonoids / 1-benzopyrans / Catechols / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids show 5 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3'-hydroxyflavonoid / 3-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Alcohol / Alkyl aryl ether show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- polyphenol, catechin (CHEBI:90) / Flavans, Flavanols and Leucoanthocyanidins, Flavan 3-ols, Condensed tannins (Proanthocyanidins) (C09727) / Flavans, Flavanols and Leucoanthocyanidins (LMPK12020003)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 34PHS7TU43
- CAS number
- 490-46-0
- InChI Key
- PFTAWBLQPZVEMU-UKRRQHHQSA-N
- InChI
- InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
- IUPAC Name
- (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- SMILES
- O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001871
- KEGG Compound
- C09727
- PubChem Compound
- 72276
- PubChem Substance
- 347828350
- ChemSpider
- 65230
- BindingDB
- 23417
- 2641822
- ChEBI
- 90
- ChEMBL
- CHEMBL583912
- ZINC
- ZINC000000119988
- PDBe Ligand
- 28E
- Wikipedia
- Catechin
- PDB Entries
- 4ma6 / 6awt / 6awv / 6ax0
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Becker's Muscular Dystrophy (BMD) 1 1 Completed Treatment Impaired Glucose Tolerance 2 1 Withdrawn Treatment Pulmonary Arterial Hypertension (PAH) 1 1, 2 Completed Treatment Becker's Muscular Dystrophy (BMD) 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 0.645 mg/mL ALOGPS logP 1.02 ALOGPS logP 1.8 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 9 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 110.38 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 74 m3·mol-1 Chemaxon Polarizability 28.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.1549343 predictedDarkChem Lite v0.1.0 [M-H]- 180.4741343 predictedDarkChem Lite v0.1.0 [M-H]- 180.3276343 predictedDarkChem Lite v0.1.0 [M-H]- 167.56252 predictedDeepCCS 1.0 (2019) [M+H]+ 182.0929343 predictedDarkChem Lite v0.1.0 [M+H]+ 182.0571343 predictedDarkChem Lite v0.1.0 [M+H]+ 181.9812343 predictedDarkChem Lite v0.1.0 [M+H]+ 169.92052 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.3759343 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.4571343 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.8676343 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.57817 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:14 / Updated at June 12, 2020 16:53