Smilaside C
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL502580 | |
| PubChem: | 10919948 | |
| IUPAC: | [(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-15-32(46)55-20-31-36(50)39(58-34(48)16-9-24-6-13-27(45)29(18-24)54-2)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)14-7-22-3-10-25(43)11-4-22/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/b14-7+,15-8+,16-9+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1 | |
| Standard InChI Key: | XPMSXAVTDBNKAT-SZPLYKBJSA-N | |
| SMILES: | OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 0.53 | |
|---|---|---|
| Hydrogen bonds acceptors: | 19 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 16 | |
| Number of rings: | 5 | |
| Molecular Weight: | 840.25 | |
| Topological polar surface area: | 287 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.341 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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