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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL36327
CHEMBL36327
Compound Name EPICATECHIN GALLATE
ChEMBL Synonyms Epicatechin Gallate | (-)-Epicatechin Gallate
Max Phase 0
Trade Names
Molecular Formula C22H18O10

Additional synonyms for CHEMBL36327 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc( ...
Download SMILES
Standard InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(2 ...
Download InChI
Standard InChI Key LSHVYAFMTMFKBA-TZIWHRDSSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL36327

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
442.4 442.09 3.34 4 177.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 7 1 10 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 - 2.02 1.82 3 32 0.23

Structural Alerts

There are 8 structural alerts for CHEMBL36327. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LSHVYAFMTMFKBA-TZIWHRDSSA-N
Wikipedia Epicatechin_gallate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL36327



ACToR 1257-08-5
BindingDB 50153015
Brenda 206459 17280 16792 7630 5076 143709 67730 117748
ChEBI 70255
eMolecules 518004
FDA SRS 92587OVD8Z
Human Metabolome Database HMDB37944
IBM Patent System 056016930A3F259A812F0399A368D882
LINCS LSM-3115
LipidMaps LMPK12020090
Mcule MCULE-8110076741
Metabolights MTBLC70255
MolPort MolPort-001-740-964
Nikkaji J277.682K
PubChem 107905
PubChem: Drugs of the Future 50086907
PubChem: Thomson Pharma 14857184 14783731
SureChEMBL SCHEMBL39047
ZINC ZINC000003978503

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LSHVYAFMTMFKBA-TZIWHRDSSA-N spacer
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