Bioactive Compound Details
| BioID | bio197912 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1949906 |
| Molecular Formula | C29H46N7O17P3S |
| Molecular Weight | 889.71 |
| Molecular Weight (Monoisotopic) | 889.1884 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2-Octynoyl-Coa |
| Smiles | CCCCCC#CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
| Inchi | InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24?,28-/m1/s1 |
| Inchi Key | JPHVSRAAJZRNIM-FFJUWABQSA-N |
| Molecular Species | ACID |
| Targets | 1.0 |
| Bioactivities | 6.0 |
| Np Likeness Score | 0.59 |
| Records Key | ['2-octynoyl-CoA'] |
| Records Name | ['2-octynoyl-CoA'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
