(3S)-3-hydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
| Internal ID | 623cbf0d-c4d3-4124-a4e9-8cdff2f5f931 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols |
| IUPAC Name | (3S)-3-hydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile |
| SMILES (Canonical) | C(C#N)C(CO)(COC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | C(C#N)[C@](CO)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| InChI | InChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2/t6-,7-,8+,9-,10-,11+/m1/s1 |
| InChI Key | NYBBODHIFBLFMJ-PMXSCFQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19NO8 |
| Molecular Weight | 293.27 g/mol |
| Exact Mass | 293.11106656 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | -3.80 |
| There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile](https://plantaedb.com/storage/docs/compounds/2023/11/b8f0d9e0-872c-11ee-b922-2f3022e9a1b2.jpg "2D Structure of (3S)-3-hydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile")
| 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 | 92.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.10% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.46% | 95.93% |
| CHEMBL3589 | P55263 | Adenosine kinase | 88.71% | 98.05% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.63% | 99.43% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.34% | 96.43% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.01% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.50% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.21% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.09% | 99.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.07% | 95.58% |
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.
| Hordeum vulgare |
| PubChem | 163186876 |
| LOTUS | LTS0218705 |
| wikiData | Q105187426 |