Bioactive Compound Details
| BioID | bio200066 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL396674 |
| Molecular Formula | C47H57NO18 |
| Molecular Weight | 923.96 |
| Molecular Weight (Monoisotopic) | 923.3576 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2'-Dl-Malyl Docetaxel |
| Smiles | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CC(O)C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C |
| Inchi | InChI=1S/C47H57NO18/c1-23-28(62-41(58)35(63-31(52)19-27(50)39(55)56)33(25-15-11-9-12-16-25)48-42(59)66-43(3,4)5)21-47(60)38(64-40(57)26-17-13-10-14-18-26)36-45(8,37(54)34(53)32(23)44(47,6)7)29(51)20-30-46(36,22-61-30)65-24(2)49/h9-18,27-30,33-36,38,50-51,53,60H,19-22H2,1-8H3,(H,48,59)(H,55,56)/t27?,28-,29-,30+,33-,34+,35+,36-,38-,45+,46-,47+/m0/s1 |
| Inchi Key | UHWLSLYPVHZYIK-GKYMTNPQSA-N |
| Molecular Species | ACID |
| Targets | 6.0 |
| Bioactivities | 8.0 |
| Np Likeness Score | 1.79 |
| Records Key | ['2a'] |
| Records Name | [2'-DL-malyl docetaxel"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
