methyl 2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]acetate
| Internal ID | 03f71852-a2b4-474c-bb69-2e7a140d07c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives |
| IUPAC Name | methyl 2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]acetate |
| SMILES (Canonical) | COC1CC(=O)CC(C1(CC(=O)OC)O)OC |
| SMILES (Isomeric) | CO[C@@H]1CC(=O)C[C@H](C1(CC(=O)OC)O)OC |
| InChI | InChI=1S/C11H18O6/c1-15-8-4-7(12)5-9(16-2)11(8,14)6-10(13)17-3/h8-9,14H,4-6H2,1-3H3/t8-,9-/m1/s1 |
| InChI Key | ATCKDFUQMODIJJ-RKDXNWHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O6 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-2r6r-1-hydroxy-26-dimethoxy-4-oxocyclohexylacetate.jpg "2D Structure of methyl 2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.40% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.10% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.88% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.12% | 94.33% |
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 |
| Senecio vulgaris |
| PubChem | 162893188 |
| LOTUS | LTS0206519 |
| wikiData | Q104918320 |