Bioactive Compound Details
| BioID | bio198723 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1774169 |
| Molecular Formula | C29H32O17 |
| Molecular Weight | 652.56 |
| Molecular Weight (Monoisotopic) | 652.1639 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2'-Acetylapaeonoside |
| Smiles | CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| Inchi | InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1 |
| Inchi Key | UNCGSIXTLZAFKK-RXRZWAIISA-N |
| Molecular Species | NEUTRAL |
| Targets | 4.0 |
| Bioactivities | 12.0 |
| Np Likeness Score | 1.9 |
| Records Key | ['5'] |
| Records Name | [2''-acetylapaeonoside"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
