[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | f929741c-5117-4416-a1ad-e5301d549430 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C#N)C2=CC=CC=C2)O)O)O |
| InChI | InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1 |
| InChI Key | MYFZHTFHTCUSKY-RCZWDNKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO7 |
| Molecular Weight | 337.32 g/mol |
| Exact Mass | 337.11615195 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5r6r-6-r-cyanophenylmethoxy-345-trihydroxyoxan-2-ylmethyl-acetate.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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 | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.02% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.00% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.58% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.26% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.63% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.57% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.24% | 94.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.94% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.46% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.61% | 83.00% |
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.
| Dracocephalum peregrinum |
| PubChem | 25208354 |
| LOTUS | LTS0082769 |
| wikiData | Q105174878 |