(2R,4S,5S,7R)-2-[(1R)-1-bromopropyl]-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxepan-4-ol
| Internal ID | a91f51e4-a81a-474b-acb2-afadd2f25da9 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (2R,4S,5S,7R)-2-[(1R)-1-bromopropyl]-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxepan-4-ol |
| SMILES (Canonical) | CCC(C1CC(C(CC(O1)C(CC=CC#C)Cl)Cl)O)Br |
| SMILES (Isomeric) | CC[C@H]([C@H]1C[C@@H]([C@H](C[C@@H](O1)[C@@H](C/C=C\C#C)Cl)Cl)O)Br |
| InChI | InChI=1S/C15H21BrCl2O2/c1-3-5-6-7-11(17)15-8-12(18)13(19)9-14(20-15)10(16)4-2/h1,5-6,10-15,19H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13+,14-,15-/m1/s1 |
| InChI Key | YHVFINYCOUVCNK-LSPXGVMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21BrCl2O2 |
| Molecular Weight | 384.10 g/mol |
| Exact Mass | 382.01020 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2R,4S,5S,7R)-2-[(1R)-1-bromopropyl]-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxepan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2r4s5s7r-2-1r-1-bromopropyl-5-chloro-7-z1r-1-chlorohex-3-en-5-ynyloxepan-4-ol.jpg "2D Structure of (2R,4S,5S,7R)-2-[(1R)-1-bromopropyl]-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxepan-4-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.33% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.04% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.00% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.29% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.16% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.31% | 97.21% |
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 | 21773149 |
| LOTUS | LTS0186897 |
| wikiData | Q105348625 |