Bioactive Compound Details
| BioID | bio1543 |
|---|---|
| Name | APLYRONINE C |
| ChEMBL ID | CHEMBL264271 |
| Molecular Formula | C53H90N2O12 |
| Molecular Weight | 947.3 |
| Molecular Weight (Monoisotopic) | 946.6494 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Aplyronine C |
| Smiles | CO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C/1C |
| Inchi | InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+/t34-,36-,37+,38-,39-,40-,41+,42?,44+,45-,46+,47+,48-,50-,51+,52-/m1/s1 |
| Inchi Key | BBBHWFQBKKSMGH-XXLWTVECSA-N |
| Molecular Species | NEUTRAL |
| Targets | 3.0 |
| Bioactivities | 6.0 |
| Np Likeness Score | 1.91 |
| Records Key | ['3', '2'] |
| Records Name | ['Aplyronine C', 'Aplyronine C'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
