2-[Cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate
| Internal ID | ad755da0-baf9-4876-866b-71481b1b2b6d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | 2-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate |
| SMILES (Canonical) | C=C(COC(=O)C1=CC=C(C=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C=C(COC(=O)C1=CC=C(C=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C18H21NO9/c1-9(8-26-17(25)10-2-4-11(21)5-3-10)12(6-19)27-18-16(24)15(23)14(22)13(7-20)28-18/h2-5,12-16,18,20-24H,1,7-8H2 |
| InChI Key | SPSBHTOJRSLHKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21NO9 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.12163125 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 2-[Cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-cyano-345-trihydroxy-6-hydroxymethyloxan-2-yloxymethylprop-2-enyl-4-hydroxybenzoate.jpg "2D Structure of 2-[Cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.66% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.03% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.95% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.28% | 85.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.87% | 89.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.93% | 98.75% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.17% | 94.97% |
| CHEMBL3194 | P02766 | Transthyretin | 80.98% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.89% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.49% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
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.
| Sorbaria sorbifolia |
| PubChem | 162938417 |
| LOTUS | LTS0091945 |
| wikiData | Q105257568 |