Bioactive Compound Details
| BioID | bio198078 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1221444 |
| Molecular Formula | C27H36O11 |
| Molecular Weight | 536.57 |
| Molecular Weight (Monoisotopic) | 536.2258 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2'-(S)-Acetylglaucarubinone |
| Smiles | CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O |
| Inchi | InChI=1S/C27H36O11/c1-7-24(5,38-13(4)28)23(33)37-18-17-12(3)19(30)27(34)22-25(6)14(11(2)8-15(29)20(25)31)9-16(36-21(18)32)26(17,22)10-35-27/h8,12,14,16-20,22,30-31,34H,7,9-10H2,1-6H3/t12-,14+,16-,17-,18-,19-,20-,22-,24-,25-,26+,27+/m1/s1 |
| Inchi Key | MYXSXBKEINPXNR-WDXFVRNHSA-N |
| Molecular Species | NEUTRAL |
| Targets | 4.0 |
| Bioactivities | 4.0 |
| Np Likeness Score | 3.7 |
| Records Key | ['2'] |
| Records Name | [2'-(S)-Acetylglaucarubinone"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
