methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
| Internal ID | 65d721e3-04d0-48b6-930b-70c91af3e906 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate |
| SMILES (Canonical) | CC1CCC23COC(CC2C1(C)CCC4=CC(=O)OC4)C=C3CC(=O)OC |
| SMILES (Isomeric) | CC1CCC23COC(CC2C1(C)CCC4=CC(=O)OC4)C=C3CC(=O)OC |
| InChI | InChI=1S/C22H30O5/c1-14-4-7-22-13-27-17(9-16(22)10-19(23)25-3)11-18(22)21(14,2)6-5-15-8-20(24)26-12-15/h8-9,14,17-18H,4-7,10-13H2,1-3H3 |
| InChI Key | OPAXJAJPWSLTMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c7998df0-8527-11ee-8ae0-b1c130466f45.jpg "2D Structure of methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-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 | 98.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.39% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.15% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.12% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.25% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.82% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.20% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 85.10% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.78% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.35% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.87% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
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.
| Eschenbachia blinii |
| PubChem | 162986215 |
| LOTUS | LTS0081789 |
| wikiData | Q105195946 |