Amurensin
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL454069 | |
| PubChem: | 5318156 | |
| IUPAC: | 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | |
| Standard InChI: | InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1 | |
| Standard InChI Key: | UNHHWEHQUUGKEE-MLLLWRCASA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | 0.46 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 4 | |
| Molecular Weight: | 534.17 | |
| Topological polar surface area: | 207 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.423 | |
| Number of carbons: | 26 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|