Bioactive Compound Details
| BioID | bio1057 |
|---|---|
| Name | LEONURUSOLEANOLIDE C |
| ChEMBL ID | CHEMBL2088296 |
| Molecular Formula | C38H54O7 |
| Molecular Weight | 622.84 |
| Molecular Weight (Monoisotopic) | 622.387 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | leonurusoleanolide C |
| Smiles | COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H](O)[C@]5(CC[C@H]34)CCC(C)(C)C5)[C@]2(C)CO)ccc1O |
| Inchi | InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8+/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1 |
| Inchi Key | MUHWBCWYHNOFPM-MHYPQKQYSA-N |
| Molecular Species | NEUTRAL |
| Targets | 5.0 |
| Bioactivities | 11.0 |
| Np Likeness Score | 2.74 |
| Records Key | ['3, leonurusoleanolide C', '9'] |
| Records Name | ['rel-3beta-E-feruloyloxy-(2alpha,17R*,18beta)-19(18->17)-abeo-28-norolean-12-ene-2,18,23-triol', 'Leonurusoleanolide C'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
