(2S,3S,5Z,9R)-9-[(1S)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine
| Internal ID | bf494154-3e6d-4802-a51d-8ae64cd7701c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | (2S,3S,5Z,9R)-9-[(1S)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22BrClO/c1-3-5-7-12-16-14(18)10-8-6-9-11-15(19-16)13(17)4-2/h1,5-8,13-16H,4,9-12H2,2H3/b7-5-,8-6-/t13-,14-,15+,16-/m0/s1 |
| InChI Key | YRKKCZPTQMMTEN-NNPYRWJFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22BrClO |
| Molecular Weight | 345.70 g/mol |
| Exact Mass | 344.05426 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (2S,3S,5Z,9R)-9-[(1S)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s5z9r-9-1s-1-bromopropyl-3-chloro-2-z-pent-2-en-4-ynyl-234789-hexahydrooxonine.jpg "2D Structure of (2S,3S,5Z,9R)-9-[(1S)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.79% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.43% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.64% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.33% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.30% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.81% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.78% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.06% | 94.80% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162978114 |
| LOTUS | LTS0070745 |
| wikiData | Q105352839 |