Phyto4Health

Epicatechin-(4Beta-8)-Epicatechin-(4Beta-6)-Epicatechin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL592329
PubChem: 14237653
IUPAC: (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Standard InChI: InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38+,40-,41-,42-,43-,44-/m1/s1
Standard InChI Key: PBYRKMXDROOXMU-KCXYZFMFSA-N
SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O

Molecular propeties

AlogP: 4.44
Hydrogen bonds acceptors: 18
Hydrogen bonds donors: 15
Rotatable bonds: 5
Number of rings: 9
Molecular Weight: 866.21
Topological polar surface area: 331
Number of aromatic rings: 6
Fsp3: 0.2
Number of carbons: 45

Plant sources

Part of plant Plant name Ref.
PlantVitis vinifera

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC5012400 nMMatrix metalloproteinase-2P08253
IC5027300 nMMatrix metalloproteinase 9P14780