Saponarin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL538921 | |
| PubChem: | 5315206 | |
| IUPAC: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one | |
| Standard InChI: | InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 | |
| Standard InChI Key: | CSNXTSWTBUEIJB-PXJYGDGDSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2c(O)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -3.07 | |
|---|---|---|
| Hydrogen bonds acceptors: | 17 | |
| Hydrogen bonds donors: | 11 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 5 | |
| Molecular Weight: | 626.15 | |
| Topological polar surface area: | 286 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.444 | |
| Number of carbons: | 27 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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