methyl (2S,3R)-3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]oxypropanoate
| Internal ID | 4d636677-87a2-4eb3-b03a-94eef3e45408 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives |
| IUPAC Name | methyl (2S,3R)-3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]oxypropanoate |
| SMILES (Canonical) | COC(=O)C(CO)OC(C(C(=O)OC)O)OC(C#N)C1=CC=CC=C1 |
| SMILES (Isomeric) | COC(=O)[C@@H](CO)O[C@H]([C@@H](C(=O)OC)O)O[C@@H](C#N)C1=CC=CC=C1 |
| InChI | InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12+,13+,16+/m0/s1 |
| InChI Key | BQIOAYLGMWMRRP-VPWBDBDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO8 |
| Molecular Weight | 353.32 g/mol |
| Exact Mass | 353.11106656 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3R)-3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]oxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c50fd560-874f-11ee-bc5a-85acf5f95e9e.jpg "2D Structure of methyl (2S,3R)-3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]oxypropanoate")
| 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 | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.67% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.40% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.65% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.54% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.95% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.25% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.59% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.33% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.36% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
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.
| Sambucus nigra |
| PubChem | 10665746 |
| LOTUS | LTS0053535 |
| wikiData | Q104944353 |