(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(2R)-4-(7H-purin-6-ylamino)butan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | b84ccc3e-63a1-4209-87da-2f574250dbfe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(2R)-4-(7H-purin-6-ylamino)butan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCNC1=NC=NC2=C1NC=N2)OCC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@H](CCNC1=NC=NC2=C1NC=N2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O |
| InChI | InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1 |
| InChI Key | IJOPWQAWCGNMBI-IJKURQBASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25N5O6 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.18048353 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(2R)-4-(7H-purin-6-ylamino)butan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/89577ab0-866a-11ee-9af4-6de456f7f53e.jpg "2D Structure of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(2R)-4-(7H-purin-6-ylamino)butan-2-yl]oxymethyl]oxane-3,4,5-triol")
| 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 | 98.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.47% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.35% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.03% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.81% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.52% | 98.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.39% | 85.14% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 84.00% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.76% | 97.53% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.29% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.90% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.75% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.53% | 94.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.49% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.13% | 89.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.07% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.74% | 95.83% |
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.
| Arabidopsis thaliana |
| PubChem | 163104435 |
| LOTUS | LTS0089906 |
| wikiData | Q105114047 |