[(4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
| Internal ID | 8f2a4f84-cb6e-4ca0-b53f-85e6837552fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13+,14+,15+,16?,17+/m1/s1 |
| InChI Key | CGQNAFNBYGFLTH-WFVMFLFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23BrCl2O3 |
| Molecular Weight | 426.20 g/mol |
| Exact Mass | 424.02076 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4s5s7s8s-2-1r-1-bromopropyl-57-dichloro-8-z-pent-2-en-4-ynyloxocan-4-yl-acetate.jpg "2D Structure of [(4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] 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 | 97.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.11% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.72% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.24% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.47% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.04% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.93% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.43% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.47% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.14% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.63% | 97.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.57% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162979392 |
| LOTUS | LTS0231331 |
| wikiData | Q104958062 |