Bioactive Compound Details
| BioID | bio2238 |
|---|---|
| Name | BETA-9-HYDROXY, ALPHA-BROMO VERRUCARIN A |
| ChEMBL ID | CHEMBL1081330 |
| Molecular Formula | C27H35BrO10 |
| Molecular Weight | 599.47 |
| Molecular Weight (Monoisotopic) | 598.1414 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | None |
| Smiles | C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H](Br)[C@](C)(O)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 |
| Inchi | InChI=1S/C27H35BrO10/c1-15-8-11-34-18(29)6-4-5-7-19(30)37-16-12-17-27(14-36-27)25(16,3)26(13-35-23(32)20(15)31)10-9-24(2,33)21(28)22(26)38-17/h4-7,15-17,20-22,31,33H,8-14H2,1-3H3/b6-4+,7-5-/t15-,16-,17-,20+,21-,22-,24-,25-,26-,27+/m1/s1 |
| Inchi Key | BIUCBVHMYZOBBL-PLQSXFDKSA-N |
| Molecular Species | NEUTRAL |
| Targets | 2.0 |
| Bioactivities | 4.0 |
| Np Likeness Score | 2.73 |
| Records Key | ['10 (Beta-9-hydroxy-alpha10-bromo verrucarin A)', 'beta-9-Hydroxy, alpha-bromo verrucarin A'] |
| Records Name | ['Beta-9-hydroxy-alpha10-bromo verrucarin A', 'beta-9-Hydroxy, alpha-bromo verrucarin A'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
