Bioactive Compound Details
| BioID | bio750 |
|---|---|
| Name | EPOTHILONE C |
| ChEMBL ID | CHEMBL319648 |
| Molecular Formula | C26H39NO5S |
| Molecular Weight | 477.67 |
| Molecular Weight (Monoisotopic) | 477.2549 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Epothilone C |
| Smiles | C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| Inchi | InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 |
| Inchi Key | BEFZAMRWPCMWFJ-QJKGZULSSA-N |
| Molecular Species | NEUTRAL |
| Targets | 5.0 |
| Bioactivities | 6.0 |
| Np Likeness Score | 1.89 |
| Records Key | ['14', '3', '17'] |
| Records Name | ['epothilone C', 'Epothilone C', '(Z)-(4S,7R,8S,9S,16S)-4,8-Dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-oxacyclohexadec-13-ene-2,6-dione'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
