Bioactive Compound Details
| BioID | bio2681 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL507061 |
| Molecular Formula | C43H59NO15 |
| Molecular Weight | 829.94 |
| Molecular Weight (Monoisotopic) | 829.3885 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-Acetyl Idn 5390 |
| Smiles | CC(=O)O/C1=C(\C)[C@@H]([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C |
| Inchi | InChI=1S/C43H59NO15/c1-22(2)19-28(44-39(52)59-40(7,8)9)33(48)38(51)56-29-20-43(53)36(57-37(50)27-15-13-12-14-16-27)32(42(58-26(6)47)21-54-30(42)17-18-45)24(4)35(55-25(5)46)34(49)31(23(29)3)41(43,10)11/h12-16,22,28-30,32-33,36,45,48,53H,17-21H2,1-11H3,(H,44,52)/b35-24+/t28-,29-,30+,32+,33+,36-,42-,43+/m0/s1 |
| Inchi Key | GADHKUIBBBTEKU-TVOQDSAMSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 2.0 |
| Np Likeness Score | 1.51 |
| Records Key | ['3e'] |
| Records Name | ['9-Acetyl IDN 5390'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
