Bioactive Compound Details
| BioID | bio198683 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL554540 |
| Molecular Formula | C41H51F4NO15 |
| Molecular Weight | 873.84 |
| Molecular Weight (Monoisotopic) | 873.3195 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | SB-T-12822-2 |
| Smiles | CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
| Inchi | InChI=1S/C41H51F4NO15/c1-10-25(49)58-28-26-18(2)22(57-34(53)27(50)30(41(43,44)45)46-35(54)61-36(4,5)6)16-40(55,37(26,7)8)32(59-33(52)20-12-11-13-21(42)14-20)29-38(9,31(28)51)23(48)15-24-39(29,17-56-24)60-19(3)47/h11-14,22-24,27-30,32,48,50,55H,10,15-17H2,1-9H3,(H,46,54)/t22-,23-,24+,27+,28+,29-,30+,32-,38+,39-,40+/m0/s1 |
| Inchi Key | MMEBOBNTBOXGSU-NTOLQMFISA-N |
| Molecular Species | NEUTRAL |
| Targets | 5.0 |
| Bioactivities | 9.0 |
| Np Likeness Score | 1.67 |
| Records Key | ['SB-T-12822-2', '22 Table4'] |
| Records Name | ['SB-T-12822-2', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
