EPICATECHIN GALLATE

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Synonyms
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
Assay Description Organism Bioactivity Reference
Antifungal activity against Diplodia seriata BoF98-1 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Diplodia seriata BoF99-1 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Diplodia seriata LAT28 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Lasiodiplodia theobromae CBS116460 assessed as growth inhibition measured after 1 to 10 days Lasiodiplodia theobromae 24.0 %
Antifungal activity against Diplodia seriata PLU03 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Diplodia mutila BRA08 assessed as growth inhibition measured after 1 to 10 days Diplodia mutila 24.0 %
Antifungal activity against Neofusicoccum luteum CBS110299 assessed as growth inhibition measured after 1 to 10 days Neofusicoccum luteum 14.0 %
Antifungal activity against Neofusicoccum parvum PER20 assessed as growth inhibition measured after 1 to 10 days Neofusicoccum parvum 14.0 %
Antifungal activity against Neofusicoccum parvum Bp0014 assessed as growth inhibition measured after 1 to 10 days Neofusicoccum parvum 14.0 %
Antifungal activity against Botryosphaeria dothidea OGE14 assessed as growth inhibition measured after 1 to 10 days relative to control Botryosphaeria dothidea 14.0 %
Antifungal activity against Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days Togninia minima None
Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by fluorescence polarization assay Homo sapiens 400.0 nM
Antioxidant activity in liposomal model assessed as inhibition of Fe2 ions-induced lipid peroxidation None 1.11
Selectivity ratio of binding affinity to Rattus norvegicus Wistar (rat) pancreatic membrane protein to Rattus norvegicus Wistar (rat) pancreatic phospholipid membrane Rattus norvegicus 2.0
Binding affinity to Rattus norvegicus Wistar (rat) pancreatic phospholipid membrane by ultrafiltration-HPLC-UV/DAD method Rattus norvegicus 91.5 %
Binding affinity to Rattus norvegicus Wistar (rat) pancreatic membrane protein by ultrafiltration-HPLC-UV/DAD method Rattus norvegicus 39.2 %
Binding affinity to 0.6 mM Homo sapiens (human) serum albumin by ultrafiltration-HPLC-UV/DAD method Homo sapiens 85.8 %
Binding affinity to 0.06 mM Homo sapiens (human) serum albumin by ultrafiltration-HPLC-UV/DAD method Homo sapiens 69.5 %
Total plasma protein binding in Rattus norvegicus Wistar (rat) by ultrafiltration-HPLC-UV/DAD method Rattus norvegicus 85.0 %
Total plasma protein binding in Homo sapiens (human) by ultrafiltration-HPLC-UV/DAD method Homo sapiens 85.0 %

Cross References

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