Bioactive Compound Details
| BioID | bio199734 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL2017883 |
| Molecular Formula | C32H47BrO7 |
| Molecular Weight | 623.62 |
| Molecular Weight (Monoisotopic) | 622.2505 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2-Bromodihydrocucurbitacin B |
| Smiles | CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](Br)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |
| Inchi | InChI=1S/C32H47BrO7/c1-17(34)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(33)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 |
| Inchi Key | AAJCSYWODCRMMN-NRNCYQGDSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 3.0 |
| Np Likeness Score | 2.68 |
| Records Key | ['20'] |
| Records Name | ['2-bromodihydrocucurbitacin B'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
