Bioactive Compound Details
| BioID | bio321 |
|---|---|
| Name | SHAAGROCKOL C |
| ChEMBL ID | CHEMBL452732 |
| Molecular Formula | C36H54Na2O10S2 |
| Molecular Weight | 756.93 |
| Molecular Weight (Monoisotopic) | 712.3315 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Shaagrockol C |
| Smiles | CC1=C(Cc2cc(OS(=O)(=O)[O-])ccc2OS(=O)(=O)[O-])[C@]2(C)CCC[C@@](C)(CC[C@@]3(O)[C@H](C)CC[C@@H]4OC(C)(C)CCC[C@@]43C)[C@H]2CC1.[Na+].[Na+] |
| Inchi | InChI=1S/C36H56O10S2.2Na/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43;;/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t25-,30-,31+,33+,34+,35+,36-;;/m1../s1 |
| Inchi Key | PPCVRDXPHLAPTA-OXKRVXNYSA-L |
| Molecular Species | ACID |
| Targets | 1.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | 2.1 |
| Records Key | ['4'] |
| Records Name | ['shaagrockol C'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
