Bioactive Compound Details
| BioID | bio2671 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL2205284 |
| Molecular Formula | C27H36O12 |
| Molecular Weight | 552.57 |
| Molecular Weight (Monoisotopic) | 552.2207 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-O-Butyloxypaeonidanin |
| Smiles | CCCCO[C@H]1O[C@@]2(C)CC(=O)[C@@H]3C[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccc(O)cc1 |
| Inchi | InChI=1S/C27H36O12/c1-3-4-9-35-24-26(13-36-22(34)14-5-7-15(29)8-6-14)16-10-27(26,25(2,39-24)11-17(16)30)38-23-21(33)20(32)19(31)18(12-28)37-23/h5-8,16,18-21,23-24,28-29,31-33H,3-4,9-13H2,1-2H3/t16-,18+,19+,20-,21+,23-,24-,25-,26-,27-/m0/s1 |
| Inchi Key | NTNUPMBBSNYSFF-OLCLBJTASA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 2.0 |
| Np Likeness Score | 1.97 |
| Records Key | ['7'] |
| Records Name | ['9-O-butyloxypaeonidanin'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
