Bioactive Compound Details
| BioID | bio2262 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL252344 |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.53 |
| Molecular Weight (Monoisotopic) | 418.2355 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-Deacetoxyxeniculin |
| Smiles | C=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 |
| Inchi | InChI=1S/C24H34O6/c1-14-8-7-9-15(2)22-18(11-10-14)19(13-27-23(22)29-17(4)26)20(28-16(3)25)12-21-24(5,6)30-21/h8,13,18,20-23H,2,7,9-12H2,1,3-6H3/b14-8+/t18-,20?,21?,22+,23-/m1/s1 |
| Inchi Key | HYWGXXPXYSEUFQ-OWOWRESQSA-N |
| Molecular Species | NEUTRAL |
| Targets | 2.0 |
| Bioactivities | 5.0 |
| Np Likeness Score | 3.25 |
| Records Key | ['1'] |
| Records Name | ['9-deacetoxyxeniculin'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
