Bioactive Compound Details
| BioID | bio1744 |
|---|---|
| Name | APHELASTEROSIDE C |
| ChEMBL ID | CHEMBL499987 |
| Molecular Formula | C33H52Na2O14S2 |
| Molecular Weight | 782.88 |
| Molecular Weight (Monoisotopic) | 738.2955 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | aphelasteroside C |
| Smiles | CC(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C.[Na+].[Na+] |
| Inchi | InChI=1S/C33H54O14S2.2Na/c1-16(2)27(35)25(34)13-17(3)21-7-8-22-20-15-26(45-31-29(37)28(36)30(18(4)44-31)47-49(41,42)43)24-14-19(46-48(38,39)40)9-11-33(24,6)23(20)10-12-32(21,22)5;;/h10,16-22,24,26-31,35-37H,7-9,11-15H2,1-6H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t17-,18+,19+,20+,21-,22+,24-,26+,27+,28+,29+,30+,31-,32-,33-;;/m1../s1 |
| Inchi Key | AOUBXQIVGBSVAE-XWDOCVPSSA-L |
| Molecular Species | ACID |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 2.53 |
| Records Key | ['1, aphelasteroside C'] |
| Records Name | ['6-O-[beta-D-quinovopyranosyl]-3beta,6alpha-24-hydroxy-5alpha-cholest-9(11)-en-23-one 3,4-sodium disulfate'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
