methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
| Internal ID | 186f996a-ca34-4e30-b333-52a8d4a4847b |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate |
| SMILES (Canonical) | COC1CC(=O)C2C(C1(CC(=O)OC)O)O2 |
| SMILES (Isomeric) | CO[C@@H]1CC(=O)[C@@H]2[C@H]([C@]1(CC(=O)OC)O)O2 |
| InChI | InChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1 |
| InChI Key | AOJDAZKPGYADTA-PEBGCTIMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O6 |
| Molecular Weight | 230.21 g/mol |
| Exact Mass | 230.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-1r2r3r6s-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo410heptan-2-ylacetate.jpg "2D Structure of methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.91% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.85% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.29% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.10% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.74% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
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.
| Jacobaea erucifolia subsp. argunensis |
| PubChem | 163038602 |
| LOTUS | LTS0180169 |
| wikiData | Q104915720 |