EPICATECHIN GALLATE

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Synonyms
Molecule Category Free-form
UNII 92587OVD8Z
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LSHVYAFMTMFKBA-TZIWHRDSSA-N
Smiles Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4
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-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18O10
Molecular Weight 442.37
AlogP 3.34
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 177.14
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- - - 400 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 400 -

Cross References

Resources Reference
ChEMBL CHEMBL36327
FDA SRS 92587OVD8Z
PubChem 107905
SureChEMBL SCHEMBL39047
CONTENTS