[9a-(Acetyloxymethyl)-3-(hydroxymethyl)-2-oxo-4,4a,10,10a-tetrahydrofuro[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate
| Internal ID | 7b97f731-1162-4d86-819f-89c1949c3afd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [9a-(acetyloxymethyl)-3-(hydroxymethyl)-2-oxo-4,4a,10,10a-tetrahydrofuro[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1=COC=CC2(C1CC3=C(C(=O)OC3C2)CO)COC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)OCC1=COC=CC2(C1CC3=C(C(=O)OC3C2)CO)COC(=O)C |
| InChI | InChI=1S/C21H26O8/c1-12(2)19(24)27-10-14-9-26-5-4-21(11-28-13(3)23)7-18-15(6-17(14)21)16(8-22)20(25)29-18/h4-5,9,12,17-18,22H,6-8,10-11H2,1-3H3 |
| InChI Key | RBESYRLTNBGSPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [9a-(Acetyloxymethyl)-3-(hydroxymethyl)-2-oxo-4,4a,10,10a-tetrahydrofuro[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e38c36c0-85bd-11ee-bf44-fbaf4ce2f58e.jpg "2D Structure of [9a-(Acetyloxymethyl)-3-(hydroxymethyl)-2-oxo-4,4a,10,10a-tetrahydrofuro[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.20% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.17% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.83% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.63% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.20% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.83% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.60% | 95.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.07% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.64% | 95.93% |
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 |
| Montanoa tomentosa |
| PubChem | 162899378 |
| LOTUS | LTS0077766 |
| wikiData | Q105163111 |