Bioactive Compound Details
| BioID | bio198419 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL302351 |
| Molecular Formula | C49H53NO15 |
| Molecular Weight | 895.96 |
| Molecular Weight (Monoisotopic) | 895.3415 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2'-Acetyltaxol |
| Smiles | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
| Inchi | InChI=1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,34(54)23-35-48(40,25-60-35)65-29(4)53)41(55)38(61-27(2)51)36(26)46(49,5)6/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1 |
| Inchi Key | IHVCSECZNFZVKP-XOVTVWCYSA-N |
| Molecular Species | NEUTRAL |
| Targets | 4.0 |
| Bioactivities | 8.0 |
| Np Likeness Score | 1.77 |
| Records Key | ['67', '2', '10'] |
| Records Name | ['Taxol analogue', 2'-acetyltaxol", "2'-acetyltaxol"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
