Bioactive Compound Details
| BioID | bio1226 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL2087545 |
| Molecular Formula | C33H52O7 |
| Molecular Weight | 560.77 |
| Molecular Weight (Monoisotopic) | 560.3713 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Ajugasterone C 2,320,22-Diacetonide |
| Smiles | CC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3[C@H](O)C[C@]12C |
| Inchi | InChI=1S/C33H52O7/c1-18(2)10-11-26-32(9,40-29(5,6)39-26)25-12-13-33(36)20-14-21(34)19-15-23-24(38-28(3,4)37-23)17-30(19,7)27(20)22(35)16-31(25,33)8/h14,18-19,22-27,35-36H,10-13,15-17H2,1-9H3/t19-,22+,23+,24-,25-,26+,27+,30-,31+,32+,33+/m0/s1 |
| Inchi Key | PAYRGVCZJJHSFE-MPQXGJTKSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 4.0 |
| Np Likeness Score | 3.1 |
| Records Key | ['55'] |
| Records Name | ['Ajugasterone C 2,3;20,22-diacetonide'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
