Epigallo Catechin Gallate

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
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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
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
ChemSpider
4440417
BindingDB
50487717
ChEBI
76132
ChEMBL
CHEMBL483083
ZINC
ZINC000004534390
PDBe Ligand
XEG
PDB Entries
6dhl / 6qcj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedTreatmentMultiple Sclerosis1

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 Solubility0.0443 mg/mLALOGPS
logP2.55ALOGPS
logP3.38Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)8.03Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area177.14 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity109.76 m3·mol-1Chemaxon
Polarizability42.06 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-0041900000-716394d3521cda95c5fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0910300000-0309b8807fec81be18b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0103900000-00d039f466466497af71
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-0900100000-30943500ea4dbce0bdcc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-2937200000-417fed6360521a215501
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0905100000-16e000d2570c812fc1c9
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]-218.1009546
predicted
DarkChem Lite v0.1.0
[M-H]-203.19316
predicted
DeepCCS 1.0 (2019)
[M+H]+218.5089546
predicted
DarkChem Lite v0.1.0
[M+H]+205.58873
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.5659546
predicted
DarkChem Lite v0.1.0
[M+Na]+211.50133
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:12 / Updated at December 20, 2020 03:37