[(3aR,4aS,9aR,10aS)-9a-formyl-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate
| Internal ID | 9dd5c8b0-c061-4973-b339-89e84441471a |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aR,4aS,9aR,10aS)-9a-formyl-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O6/c1-11(2)17(21)24-9-13-8-23-5-4-19(10-20)7-16-14(6-15(13)19)12(3)18(22)25-16/h4-5,8,10-11,14-16H,3,6-7,9H2,1-2H3/t14-,15+,16+,19+/m1/s1 |
| InChI Key | WEJGAPVLRYMYJQ-DRMAHVMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(3aR,4aS,9aR,10aS)-9a-formyl-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/77e3f3d0-8596-11ee-ba1a-91c8947e20fd.jpg "2D Structure of [(3aR,4aS,9aR,10aS)-9a-formyl-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.17% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.96% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.37% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.48% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.54% | 92.62% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.18% | 83.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.43% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.67% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.22% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.18% | 85.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.71% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.70% | 90.17% |
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.
| Mikania microptera |
| PubChem | 15139841 |
| LOTUS | LTS0209647 |
| wikiData | Q105303085 |