Bioactive Compound Details
| BioID | bio200327 |
|---|---|
| Name | SCAMMONIN 2 |
| ChEMBL ID | CHEMBL388328 |
| Molecular Formula | C45H78O20 |
| Molecular Weight | 939.1 |
| Molecular Weight (Monoisotopic) | 938.5086 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | Scammonin 2 |
| Smiles | CCCCCC1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)C(C)CC |
| Inchi | InChI=1S/C45H78O20/c1-7-9-15-18-26-19-16-13-11-10-12-14-17-20-28(47)61-39-36(63-42-35(54)32(51)29(48)23(4)56-42)25(6)58-45(40(39)62-41(55)22(3)8-2)65-38-34(53)31(50)27(21-46)60-44(38)64-37-33(52)30(49)24(5)57-43(37)59-26/h22-27,29-40,42-46,48-54H,7-21H2,1-6H3/t22?,23-,24-,25+,26?,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,42+,43+,44+,45+/m1/s1 |
| Inchi Key | QHKWTUIZHFKQCZ-BBOIZKSCSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 2.0 |
| Np Likeness Score | 1.55 |
| Records Key | ['9'] |
| Records Name | ['scammonin 2'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
