Epigallo Catechin Gallate
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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
- Epigallo Catechin Gallate
- DrugBank Accession Number
- DB16120
- Background
Epigallo Catechin Gallate is under investigation in clinical trial NCT00799890 (Sunphenon in Progressive Forms of Multiple Sclerosis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 442.376
Monoisotopic: 442.08999678 - Chemical Formula
- C22H18O10
- Synonyms
- (+)-catechin 3-gallate
- (+)-catechin gallate
- Catechin Gallate
- Catechin gallate, (+)-
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
- 78OW2GLG8Q
- CAS number
- 25615-05-8
- InChI Key
- LSHVYAFMTMFKBA-PZJWPPBQSA-N
- InChI
- InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1
- IUPAC Name
- (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
- SMILES
- OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 4440417
- BindingDB
- 50487717
- ChEBI
- 76132
- ChEMBL
- CHEMBL483083
- ZINC
- ZINC000004534390
- PDBe Ligand
- XEG
- PDB Entries
- 6dhl / 6qcj
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2, 3 Completed Treatment Multiple Sclerosis 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 0.0443 mg/mL ALOGPS logP 2.55 ALOGPS logP 3.38 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 8.03 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 177.14 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.76 m3·mol-1 Chemaxon Polarizability 42.06 Å3 Chemaxon Number of Rings 4 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
- 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 splash10-00b9-0041900000-716394d3521cda95c5fd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0910300000-0309b8807fec81be18b2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0103900000-00d039f466466497af71 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-0900100000-30943500ea4dbce0bdcc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-2937200000-417fed6360521a215501 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0905100000-16e000d2570c812fc1c9 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]- 218.1009546 predictedDarkChem Lite v0.1.0 [M-H]- 203.19316 predictedDeepCCS 1.0 (2019) [M+H]+ 218.5089546 predictedDarkChem Lite v0.1.0 [M+H]+ 205.58873 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.5659546 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.50133 predictedDeepCCS 1.0 (2019)
Drug created at December 15, 2020 18:12 / Updated at December 20, 2020 03:37