2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-methoxy-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
| Internal ID | ee0d37c4-870d-4a36-bdd4-c54579264b27 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-methoxy-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29N5O11/c1-33-15-8(5-27)36-20(14(32)12(15)30)37-16-9(6-28)35-19(13(31)11(16)29)26-21-24-17-10(18(25-21)34-2)7(3-22)4-23-17/h4,8-9,11-16,19-20,27-32H,5-6H2,1-2H3,(H2,23,24,25,26)/t8-,9-,11-,12-,13-,14-,15-,16-,19-,20+/m1/s1 |
| InChI Key | CNAGQZVMYBWWLN-LSIARSKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29N5O11 |
| Molecular Weight | 527.50 g/mol |
| Exact Mass | 527.18635676 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -3.50 |
| There are no found synonyms. |
![2D Structure of 2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-methoxy-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/ebac27e0-855c-11ee-9c35-6f7be6d673db.jpg "2D Structure of 2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-methoxy-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile")
| 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 | 98.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.29% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.63% | 99.17% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 90.59% | 97.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.97% | 94.80% |
| CHEMBL1827 | O76074 | Phosphodiesterase 5A | 89.83% | 99.55% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.69% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.05% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.49% | 95.93% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 88.41% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.18% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.38% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.14% | 89.44% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.80% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.38% | 98.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.16% | 97.53% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.82% | 86.92% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.07% | 92.68% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.29% | 93.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.84% | 93.65% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.67% | 98.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.12% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.71% | 95.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.98% | 90.08% |
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.
| There are no matching plants. |
| PubChem | 146122 |
| LOTUS | LTS0081619 |
| wikiData | Q83120267 |