Dimeric catechin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL81646 | |
| PubChem: | 44460468 | |
| IUPAC: | (5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-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/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26?,27-,29-,30+/m1/s1 | |
| Standard InChI Key: | NSEWTSAADLNHNH-UAFVEXHRSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@@]1([C@@H](C2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | 2.79 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 9 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 7 | |
| Molecular Weight: | 576.13 | |
| Topological polar surface area: | 210 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.2 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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