Bioactive Compound Details
| BioID | bio492 |
|---|---|
| Name | NEGUNDOIN C |
| ChEMBL ID | CHEMBL591822 |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.48 |
| Molecular Weight (Monoisotopic) | 348.2301 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Negundoin C |
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23CC/C(=C\C=O)O3)C1(C)C |
| Inchi | InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/b16-10+/t14-,17+,18+,20+,21-/m1/s1 |
| Inchi Key | YUIOUOHLEHUTMC-CXDIRSQKSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 4.0 |
| Np Likeness Score | 3.19 |
| Records Key | ['3, Negundoin C'] |
| Records Name | ['(3S*, 5S*, 8R*, 9R*, 10S*)-3-acetoxy-9,13-epoxy-16-norlabda-13E-en-15-al'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
