GALLOCATECHIN GALLATE

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Synonyms
Molecule Category Free-form
UNII 0C056HB16M
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 WMBWREPUVVBILR-NQIIRXRSSA-N
Smiles Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4cc(O)c(O)c(O)c4
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18O11
Molecular Weight 458.37
AlogP 3.1
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 197.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- - - 235 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 235 -

Cross References

Resources Reference
ChEMBL CHEMBL264938
FDA SRS 0C056HB16M
PubChem 199472
SureChEMBL SCHEMBL49461
ZINC ZINC03870413
CONTENTS