(1S,3R,4S,6S,7S,9R)-4-bromo-6-chloro-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane
| Internal ID | feb1c469-752a-4a3c-91d0-461c88255e7f |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1S,3R,4S,6S,7S,9R)-4-bromo-6-chloro-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13+,14-,15-/m0/s1 |
| InChI Key | VRGYZGMXCGNRKB-FKYAUMJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20BrClO2 |
| Molecular Weight | 347.67 g/mol |
| Exact Mass | 346.03352 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4S,6S,7S,9R)-4-bromo-6-chloro-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r4s6s7s9r-4-bromo-6-chloro-3-ethyl-9-e-pent-2-en-4-ynyl-28-dioxabicyclo521decane.jpg "2D Structure of (1S,3R,4S,6S,7S,9R)-4-bromo-6-chloro-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.08% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.05% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.97% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.76% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.23% | 91.11% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.12% | 94.55% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.69% | 97.78% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.29% | 89.34% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.85% | 92.51% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.51% | 80.33% |
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 | 162851141 |
| LOTUS | LTS0083171 |
| wikiData | Q105291774 |