Bioactive Compound Details
| BioID | bio2348 |
|---|---|
| Name | HALISULFATE 9 |
| ChEMBL ID | CHEMBL560361 |
| Molecular Formula | C25H40O6S |
| Molecular Weight | 468.66 |
| Molecular Weight (Monoisotopic) | 468.2546 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | Halisulfate 9 |
| Smiles | C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CC(=O)OC1)COS(=O)(=O)O |
| Inchi | InChI=1S/C25H40O6S/c1-18-10-11-21-22(9-6-13-24(21,2)3)25(18,4)14-12-19(17-31-32(27,28)29)7-5-8-20-15-23(26)30-16-20/h9,15,18-19,21H,5-8,10-14,16-17H2,1-4H3,(H,27,28,29)/t18-,19?,21-,25-/m0/s1 |
| Inchi Key | NFFYCHHMRWODEA-KYQCUNBSSA-N |
| Molecular Species | ACID |
| Targets | 4.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | 3.19 |
| Records Key | ['7'] |
| Records Name | ['halisulfate 9'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
