Bioactive Compound Details
| BioID | bio197219 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL2035908 |
| Molecular Formula | C30H47BrO2 |
| Molecular Weight | 519.61 |
| Molecular Weight (Monoisotopic) | 518.2759 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2-Bromo Allobetulone |
| Smiles | CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC(Br)C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 |
| Inchi | InChI=1S/C30H47BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(31)23(32)26(3,4)20(27)10-11-29(21,28)7/h18-22,24H,8-17H2,1-7H3/t18-,19?,20+,21-,22+,24-,27+,28-,29-,30-/m1/s1 |
| Inchi Key | ZSYCMXVHYNLFBD-RGEODBJDSA-N |
| Molecular Species | NEUTRAL |
| Targets | 6.0 |
| Bioactivities | 8.0 |
| Np Likeness Score | 3.02 |
| Records Key | ['3c', '9, diastereomeric mixture', '19'] |
| Records Name | ['2-bromo-allobetulone', '2-Bromo allobetulone', '2-Bromo-3-oxo-allobetulone'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
