[(1R,2S,4R,5R)-4-bromo-2-[(2S,3S,5S)-5-bromo-3-hydroxy-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate
| Internal ID | f2cd83db-9f7e-49d9-a25f-14ded356cb69 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [(1R,2S,4R,5R)-4-bromo-2-[(2S,3S,5S)-5-bromo-3-hydroxy-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(CC1C2(C(CC(C(O2)(C)C)Br)O)C)Br)(C)Cl |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]([C@@H](C[C@@H]1[C@]2([C@H](C[C@@H](C(O2)(C)C)Br)O)C)Br)(C)Cl |
| InChI | InChI=1S/C17H27Br2ClO4/c1-9(21)23-11-8-16(4,20)13(19)6-10(11)17(5)14(22)7-12(18)15(2,3)24-17/h10-14,22H,6-8H2,1-5H3/t10-,11+,12-,13+,14-,16+,17-/m0/s1 |
| InChI Key | TXUIEJDHDWIUIB-AFEYPSKUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H27Br2ClO4 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 489.99441 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,5R)-4-bromo-2-[(2S,3S,5S)-5-bromo-3-hydroxy-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3041efb0-8583-11ee-a2ae-391c89e7181e.jpg "2D Structure of [(1R,2S,4R,5R)-4-bromo-2-[(2S,3S,5S)-5-bromo-3-hydroxy-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.43% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.42% | 95.52% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.69% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.16% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.05% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.82% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.96% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.54% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44626863 |
| LOTUS | LTS0133689 |
| wikiData | Q105267007 |