[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
| Internal ID | e988ba46-1a70-44ab-9938-f163a2c34b73 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters > Alpha-amino acyl ester of carbohydrates |
| IUPAC Name | [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate |
| SMILES (Canonical) | C1=C(NC=N1)CC(C(=O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)N |
| SMILES (Isomeric) | C1=C(NC=N1)C[C@@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)N |
| InChI | InChI=1S/C18H29N3O12/c19-8(1-7-2-20-6-21-7)16(29)31-14-13(27)11(25)9(3-22)30-17(14)33-18(5-24)15(28)12(26)10(4-23)32-18/h2,6,8-15,17,22-28H,1,3-5,19H2,(H,20,21)/t8-,9+,10+,11+,12+,13-,14+,15-,17+,18-/m0/s1 |
| InChI Key | RKZPEZXCKMTKBZ-PTKNVUDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29N3O12 |
| Molecular Weight | 479.40 g/mol |
| Exact Mass | 479.17512337 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | -3.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/12cb1680-85d0-11ee-b5a7-77e302b818c4.jpg "2D Structure of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate")
| 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 | 98.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.55% | 92.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.45% | 95.93% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.61% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.96% | 94.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.69% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.18% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.33% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.55% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.52% | 89.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.25% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.08% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.63% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.70% | 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.
| Ipomoea batatas |
| PubChem | 11843275 |
| LOTUS | LTS0000625 |
| wikiData | Q105239668 |