Bioactive Compound Details
| BioID | bio1256 |
|---|---|
| Name | WITHANGULATIN C |
| ChEMBL ID | CHEMBL390641 |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.65 |
| Molecular Weight (Monoisotopic) | 534.2829 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Withangulatin C |
| Smiles | CO[C@H]1C[C@@](O)([C@@](C)(O)C2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)CCC(=O)[C@]35C)[C@]12O |
| Inchi | InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)27(34)13-22(36-6)28(35)17-12-21-29(38-21)19(31)8-7-18(30)25(29,4)16(17)9-10-24(27,28)3/h16-17,19-22,31,33-35H,7-13H2,1-6H3/t16-,17+,19-,20?,21+,22-,24+,25-,26-,27-,28-,29+/m0/s1 |
| Inchi Key | HHRFLEWOTNKYIA-AMIWPQNTSA-N |
| Molecular Species | NEUTRAL |
| Targets | 10.0 |
| Bioactivities | 10.0 |
| Np Likeness Score | 3.39 |
| Records Key | ['2'] |
| Records Name | ['withangulatin C'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
