Bioactive Compound Details
| BioID | bio2781 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1950974 |
| Molecular Formula | C43H49NO21 |
| Molecular Weight | 915.85 |
| Molecular Weight (Monoisotopic) | 915.2797 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9'-O-Acetylwilfortrine |
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O |
| Inchi | InChI=1S/C43H49NO21/c1-20(45)56-19-42-34(60-23(4)48)30(58-21(2)46)29-32(59-22(3)47)43(42)41(9,54)33(31(35(42)61-24(5)49)62-36(51)26-13-16-55-17-26)63-38(53)39(7,64-25(6)50)14-12-28-27(11-10-15-44-28)37(52)57-18-40(29,8)65-43/h10-11,13,15-17,29-35,54H,12,14,18-19H2,1-9H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1 |
| Inchi Key | PTZIMWJGHWFYKG-OURLNJDISA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 1.68 |
| Records Key | ['2'] |
| Records Name | [9'-O-acetylwilfortrine"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
