Phyto4Health

Catechin-(4Alpha->8)-Epicatechin

Representations & DB's id

ChEBI: CHEBI:27589
ChEMBL: CHEMBL447373
PubChem: 147299
IUPAC: (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-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/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1
Standard InChI Key: XFZJEEAOWLFHDH-VUGKQVTMSA-N
SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

Molecular propeties

AlogP: 3
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 10
Rotatable bonds: 3
Number of rings: 6
Molecular Weight: 578.14
Topological polar surface area: 221
Number of aromatic rings: 4
Fsp3: 0.2
Number of carbons: 30

Plant sources

Part of plant Plant name Ref.
PlantVitis vinifera
PlantArachis hypogaea
PlantArachis hypogaea
PlantRubus idaeus
PlantRubus idaeus
StrobilusHumulus lupulus
StrobilusHumulus lupulus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.