Bioactive Compound Details
| BioID | bio1370 |
|---|---|
| Name | AJUGACILIATIN C |
| ChEMBL ID | CHEMBL1813851 |
| Molecular Formula | C34H49ClO11 |
| Molecular Weight | 669.21 |
| Molecular Weight (Monoisotopic) | 668.2963 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Ajugaciliatin C |
| Smiles | C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12 |
| Inchi | InChI=1S/C34H49ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 |
| Inchi Key | FSGBQFACPORIQG-FKSBINAYSA-N |
| Molecular Species | ACID |
| Targets | 1.0 |
| Bioactivities | 4.0 |
| Np Likeness Score | 3.14 |
| Records Key | ['3, Ajugaciliatin C'] |
| Records Name | [(12S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-1beta-tigloyloxy-neo-clerod-13-en-15,16-olide"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
