Bioactive Compound Details
| BioID | bio197990 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL445031 |
| Molecular Formula | C39H53NO10 |
| Molecular Weight | 695.85 |
| Molecular Weight (Monoisotopic) | 695.3669 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2'-Desacetoxy-Austrospicatine |
| Smiles | C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C |
| Inchi | InChI=1S/C39H53NO10/c1-21-29-17-28-18-31(46-23(3)41)22(2)35(38(28,7)8)36(48-25(5)43)37(49-26(6)44)39(29,9)33(47-24(4)42)20-32(21)50-34(45)19-30(40(10)11)27-15-13-12-14-16-27/h12-16,28-33,36-37H,1,17-20H2,2-11H3/t28-,29-,30-,31+,32+,33+,36-,37+,39+/m1/s1 |
| Inchi Key | NNPJVZHKKMTATL-PUWMNHPMSA-N |
| Molecular Species | BASE |
| Targets | 8.0 |
| Bioactivities | 12.0 |
| Np Likeness Score | 2.12 |
| Records Key | ['42', '3'] |
| Records Name | [2'-desacetoxy-austrospicatine", '2-deacetoxyaustrospicatine']" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
