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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL297453
CHEMBL297453
Compound Name EPIGALOCATECHIN GALLATE
ChEMBL Synonyms (-)-Epigallocatechin Gallate
Max Phase 0
Trade Names
Molecular Formula C22H18O11

Additional synonyms for CHEMBL297453 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)c4cc(O ...
Download SMILES
Standard InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27 ...
Download InChI
Standard InChI Key WMBWREPUVVBILR-WIYYLYMNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL297453

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
458.4 458.0849 2.23 3 197.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 8 2 11 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 - .64 .48 3 33 0.21

Structural Alerts

There are 8 structural alerts for CHEMBL297453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WMBWREPUVVBILR-WIYYLYMNSA-N
PubChem SID: 144208666 SID: 144213767 SID: 26719730 SID: 26757738 SID: 49681655
Wikipedia Epigallocatechin_gallate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL297453



ACToR 989-51-5 863-65-0
BindingDB 50070942
Brenda 135272 6836 2518 166004 54407 108981 67731 1889 144225 2607 3428 1234 9591
ChEBI 4806
ChemicalBook CB2227188
DrugBank DB12116
eMolecules 515572
EPA CompTox Dashboard DTXSID1029889
FDA SRS BQM438CTEL
Guide to Pharmacology 7002
Human Metabolome Database HMDB0003153
IBM Patent System 56217B0B73C60AF08DBD8E51B1973282
KEGG Ligand C09731
LINCS LSM-5661
LipidMaps LMPK12030005
Mcule MCULE-3341525983 MCULE-7760530136
Metabolights MTBLC4806
MolPort MolPort-001-741-358
NIH Clinical Collection SAM001247031
Nikkaji J134.058A
PDBe KDH
PubChem 65064
PubChem: Drugs of the Future 12014693
PubChem: Thomson Pharma 14882390 14906885
Selleck (-)-Epigallocatechin-gallate
SureChEMBL SCHEMBL35258
ZINC ZINC000003870412

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