Epigallocatechin-(4beta->8,2beta->O-7)-epicatechin
Representations & DB's id
| ||
| ChEBI: | CHEBI:65854 | |
|---|---|---|
| ChEMBL: | CHEMBL501115 | |
| PubChem: | 637122 | |
| IUPAC: | (1R,5R,6R,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol | |
| Standard InChI: | InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1 | |
| Standard InChI Key: | WODBGULXKVZGQF-QCPBNORNSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O | |
Molecular propeties
| ||
| AlogP: | 2.5 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 7 | |
| Molecular Weight: | 592.12 | |
| Topological polar surface area: | 230 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.2 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|