(9a-((Acetyloxy)methyl)-3-methylene-2-oxo-2,3,3a,4,4a,9a,10,10a-octahydrofuro[2,3-h][3]benzoxepin-5-yl)methyl 2-methylpropanoate
| Internal ID | 8995fee8-622d-4b35-a057-f3c57c962d59 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [9a-(acetyloxymethyl)-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1=COC=CC2(C1CC3C(C2)OC(=O)C3=C)COC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)OCC1=COC=CC2(C1CC3C(C2)OC(=O)C3=C)COC(=O)C |
| InChI | InChI=1S/C21H26O7/c1-12(2)19(23)26-10-15-9-25-6-5-21(11-27-14(4)22)8-18-16(7-17(15)21)13(3)20(24)28-18/h5-6,9,12,16-18H,3,7-8,10-11H2,1-2,4H3 |
| InChI Key | XZXVQHIRWDNIBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 2.10 |
| (9a-((Acetyloxy)methyl)-3-methylene-2-oxo-2,3,3a,4,4a,9a,10,10a-octahydrofuro[2,3-h][3]benzoxepin-5-yl)methyl 2-methylpropanoate |
![2D Structure of (9a-((Acetyloxy)methyl)-3-methylene-2-oxo-2,3,3a,4,4a,9a,10,10a-octahydrofuro[2,3-h][3]benzoxepin-5-yl)methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/49f3ea60-876e-11ee-9fd3-595fcd876380.jpg "2D Structure of (9a-((Acetyloxy)methyl)-3-methylene-2-oxo-2,3,3a,4,4a,9a,10,10a-octahydrofuro[2,3-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.10% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.76% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.41% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.19% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.14% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.08% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.02% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.93% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.85% | 94.80% |
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 | 496021 |
| LOTUS | LTS0103930 |
| wikiData | Q105345248 |