[3-(10,12-Dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.04,12]dodecan-10-yl)-1-(furan-3-yl)-4-hydroxybutyl] acetate
| Internal ID | 871b1a8d-1db7-4a2e-a44c-b2b81045ca20 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [3-(10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.04,12]dodecan-10-yl)-1-(furan-3-yl)-4-hydroxybutyl] acetate |
| SMILES (Canonical) | CC(=O)OC(CC(CO)C1(CC2C3(C(CCCC3O1)C(=O)O2)C)C)C4=COC=C4 |
| SMILES (Isomeric) | CC(=O)OC(CC(CO)C1(CC2C3(C(CCCC3O1)C(=O)O2)C)C)C4=COC=C4 |
| InChI | InChI=1S/C22H30O7/c1-13(24)27-17(14-7-8-26-12-14)9-15(11-23)21(2)10-19-22(3)16(20(25)28-19)5-4-6-18(22)29-21/h7-8,12,15-19,23H,4-6,9-11H2,1-3H3 |
| InChI Key | MXLYWBPYDLGJSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [3-(10,12-Dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.04,12]dodecan-10-yl)-1-(furan-3-yl)-4-hydroxybutyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/88660c00-8764-11ee-88eb-d7a6529b0e8f.jpg "2D Structure of [3-(10,12-Dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.04,12]dodecan-10-yl)-1-(furan-3-yl)-4-hydroxybutyl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.03% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.99% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.24% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.95% | 94.80% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.22% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.81% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.80% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.42% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.10% | 100.00% |
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.
| Syzygiella autumnalis |
| PubChem | 162842473 |
| LOTUS | LTS0056558 |
| wikiData | Q105174326 |