[3-Oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
| Internal ID | 68ab4364-023d-4bc4-9ee4-28bffa2b86ce |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | [3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CC(=O)OC(C2C(=CC3(CCCC(C3)(C)C)C)C=C)O1 |
| SMILES (Isomeric) | CC(=O)OC1C2CC(=O)OC(C2C(=CC3(CCCC(C3)(C)C)C)C=C)O1 |
| InChI | InChI=1S/C21H30O5/c1-6-14(11-21(5)9-7-8-20(3,4)12-21)17-15-10-16(23)25-19(17)26-18(15)24-13(2)22/h6,11,15,17-19H,1,7-10,12H2,2-5H3 |
| InChI Key | GXSYTMVMFKTOPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [3-Oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f1b18f50-855c-11ee-be0b-fbb8faacd8ac.jpg "2D Structure of [3-Oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.39% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.99% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.58% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.95% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.64% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73657060 |
| LOTUS | LTS0070102 |
| wikiData | Q105023375 |