Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Epigallocatechin
- DrugBank Accession Number
- DB03823
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
Structure for Epigallocatechin (DB03823)
- Weight
- Average: 306.2675
Monoisotopic: 306.073952802 - Chemical Formula
- C15H14O7
- Synonyms
- (-)-epi-gallocatechin
- (-)-epigallocatechin
- (-)-epigallocatechol
- (−)-epigallocatechin
- 3,3',4',5,5',7-flavanhexol
- Antiscurvy factor C2
- EGC
- Epi-gallocatechin
- Galloepicatechin
- L-epigallocatechin
- External IDs
- NSC-674039
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 epigallocatechins. These are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavans
- Direct Parent
- Epigallocatechins
- Alternative Parents
- 7-hydroxyflavonoids / 5-hydroxyflavonoids / 4'-hydroxyflavonoids / 3-hydroxyflavonoids / 3'-hydroxyflavonoids / 1-benzopyrans / Pyrogallols and derivatives / 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 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- catechin, flavan-3,3',4',5,5',7-hexol (CHEBI:42255) / Flavans, Flavanols and Leucoanthocyanidins, Flavan 3-ols (C12136) / Flavans, Flavanols and Leucoanthocyanidins (LMPK12020004)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7Z197MG6QL
- CAS number
- 970-74-1
- InChI Key
- XMOCLSLCDHWDHP-IUODEOHRSA-N
- InChI
- InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
- IUPAC Name
- (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- SMILES
- O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
References
- Synthesis Reference
David Burdick, Heinz Egger, Andrew Gum, Ingo Koschinski, Elena Muelchi, Isabelle Prevot-Halter, "Process for the production of (-)-epigallocatechin gallate." U.S. Patent US20060069046, issued March 30, 2006.
US20060069046- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0038361
- KEGG Compound
- C12136
- PubChem Compound
- 72277
- PubChem Substance
- 46506265
- ChemSpider
- 65231
- BindingDB
- 50187665
- ChEBI
- 42255
- ChEMBL
- CHEMBL47386
- ZINC
- ZINC000003870336
- PDBe Ligand
- EGT
- Wikipedia
- Gallocatechol
- PDB Entries
- 1jnq / 7eka
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Cardiac Involvement / Primary Amyloidosis 1 somestatus stop reason just information to hide 2 Completed Treatment Prostate Cancer 1 somestatus stop reason just information to hide
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.871 mg/mL ALOGPS logP 0.71 ALOGPS logP 1.49 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 8.73 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 130.61 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 75.98 m3·mol-1 Chemaxon Polarizability 29.14 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9654 Blood Brain Barrier - 0.5331 Caco-2 permeable - 0.8956 P-glycoprotein substrate Substrate 0.5972 P-glycoprotein inhibitor I Non-inhibitor 0.8953 P-glycoprotein inhibitor II Non-inhibitor 0.9734 Renal organic cation transporter Non-inhibitor 0.9458 CYP450 2C9 substrate Non-substrate 0.8227 CYP450 2D6 substrate Non-substrate 0.8771 CYP450 3A4 substrate Non-substrate 0.6345 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9041 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.817 Ames test Non AMES toxic 0.7658 Carcinogenicity Non-carcinogens 0.9539 Biodegradation Not ready biodegradable 0.7895 Rat acute toxicity 1.8700 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9666 hERG inhibition (predictor II) Non-inhibitor 0.7487
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.2420872 predictedDarkChem Lite v0.1.0 [M-H]- 185.3655872 predictedDarkChem Lite v0.1.0 [M-H]- 170.75932 predictedDeepCCS 1.0 (2019) [M+H]+ 186.7795872 predictedDarkChem Lite v0.1.0 [M+H]+ 187.2535872 predictedDarkChem Lite v0.1.0 [M+H]+ 173.11732 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.9095872 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.1075872 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.4814 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52