Bioactive Compound Details
| BioID | bio2079 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL505101 |
| Molecular Formula | C49H63NO16 |
| Molecular Weight | 922.03 |
| Molecular Weight (Monoisotopic) | 921.4147 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-Cbz Idn 5390 |
| Smiles | CC(=O)O[C@@]1([C@@H]2/C(C)=C(/OC(=O)OCc3ccccc3)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO |
| Inchi | InChI=1S/C49H63NO16/c1-27(2)23-33(50-44(57)66-46(6,7)8)38(53)43(56)62-34-24-49(59)41(64-42(55)32-19-15-12-16-20-32)37(48(65-30(5)52)26-61-35(48)21-22-51)29(4)40(39(54)36(28(34)3)47(49,9)10)63-45(58)60-25-31-17-13-11-14-18-31/h11-20,27,33-35,37-38,41,51,53,59H,21-26H2,1-10H3,(H,50,57)/b40-29+/t33-,34-,35+,37+,38+,41-,48-,49+/m0/s1 |
| Inchi Key | OAMDPGOIYVKOAI-DSIVGFCRSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 2.0 |
| Np Likeness Score | 1.28 |
| Records Key | ['3d'] |
| Records Name | ['9-Cbz IDN 5390'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
