1-(1,8-Dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl)-3-hydroxy-2-methylbutan-1-one
| Internal ID | 5a8d00fb-5f07-4903-a456-d0c2d624f5a9 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | 1-(1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl)-3-hydroxy-2-methylbutan-1-one |
| SMILES (Canonical) | CC1C2COC1(OCC2C(=O)C(C)C(C)O)C |
| SMILES (Isomeric) | CC1C2COC1(OCC2C(=O)C(C)C(C)O)C |
| InChI | InChI=1S/C13H22O4/c1-7(9(3)14)12(15)11-6-17-13(4)8(2)10(11)5-16-13/h7-11,14H,5-6H2,1-4H3 |
| InChI Key | RLTGJZSHBMKGOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 1-(1,8-Dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl)-3-hydroxy-2-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-18-dimethyl-27-dioxabicyclo321octan-4-yl-3-hydroxy-2-methylbutan-1-one.jpg "2D Structure of 1-(1,8-Dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl)-3-hydroxy-2-methylbutan-1-one")
| 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 | 95.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.84% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.94% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.50% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.20% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.12% | 95.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.64% | 92.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.87% | 89.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.68% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.61% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.18% | 89.05% |
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.
| Sequoia sempervirens |
| PubChem | 162816124 |
| LOTUS | LTS0226872 |
| wikiData | Q105139902 |