Bioactive Compound Details
| BioID | bio2446 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1774288 |
| Molecular Formula | C40H72N2O13 |
| Molecular Weight | 789.02 |
| Molecular Weight (Monoisotopic) | 788.5034 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | Erythromycin A 9-Oxime Allyl Ether |
| Smiles | C=CCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| Inchi | InChI=1S/C40H72N2O13/c1-15-17-50-41-30-21(3)19-38(9,47)35(55-37-31(43)27(42(12)13)18-22(4)51-37)24(6)32(54-29-20-39(10,49-14)34(45)26(8)52-29)25(7)36(46)53-28(16-2)40(11,48)33(44)23(30)5/h15,21-29,31-35,37,43-45,47-48H,1,16-20H2,2-14H3/b41-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1 |
| Inchi Key | YHWPXQWOJNISBA-LHOBRSKNSA-N |
| Molecular Species | BASE |
| Targets | 3.0 |
| Bioactivities | 3.0 |
| Np Likeness Score | 1.6 |
| Records Key | ['6'] |
| Records Name | ['Erythromycin A 9-oxime allyl ether'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
