Bioactive Compound Details
| BioID | bio199809 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL493534 |
| Molecular Formula | C51H58N2O17 |
| Molecular Weight | 971.02 |
| Molecular Weight (Monoisotopic) | 924.3681 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2'-(Beta-Alanyl)Taxol Formate |
| 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(=O)CCN)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.O=CO |
| Inchi | InChI=1S/C50H56N2O15.CH2O2/c1-27-33(64-46(60)40(65-36(56)22-23-51)38(30-16-10-7-11-17-30)52-44(58)31-18-12-8-13-19-31)25-50(61)43(66-45(59)32-20-14-9-15-21-32)41-48(6,34(55)24-35-49(41,26-62-35)67-29(3)54)42(57)39(63-28(2)53)37(27)47(50,4)5;2-1-3/h7-21,33-35,38-41,43,55,61H,22-26,51H2,1-6H3,(H,52,58);1H,(H,2,3)/t33-,34-,35+,38-,39+,40+,41-,43-,48+,49-,50+;/m0./s1 |
| Inchi Key | XHLFUPUTUZSBIK-IPWHXCKOSA-N |
| Molecular Species | BASE |
| Targets | 3.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | 1.71 |
| Records Key | ['15'] |
| Records Name | [2'-(beta-alanyl)taxol formate"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
