3,4,5-Trihydroxy-Benzoic Acid (2R,3R,4R,2'r,3'r)-3,5,7,5',7'-Pentahydroxy-2,2'-Bis-(3,4,5-Trihydroxy-Phenyl)-3,4,3',4'-Tetrahydro-2H,2'h-[4,8']Bichromenyl-3'-Yl Ester
Representations & DB's id
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| ChEBI: | CHEBI:68142 | |
|---|---|---|
| ChEMBL: | CHEMBL161077 | |
| PubChem: | 467305 | |
| IUPAC: | [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29-,33-,34-,35-/m1/s1 | |
| Standard InChI Key: | JSBXKZFDEDBAQA-WUFIRYPCSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O | |
Molecular propeties
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| AlogP: | 3.39 | |
|---|---|---|
| Hydrogen bonds acceptors: | 18 | |
| Hydrogen bonds donors: | 14 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 7 | |
| Molecular Weight: | 762.14 | |
| Topological polar surface area: | 328 | |
| Number of aromatic rings: | 5 | |
| Fsp3: | 0.162 | |
| Number of carbons: | 37 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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