2-[4-[[9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1122b718-1440-4563-b875-00d782b5bacc |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24) |
| InChI Key | MVMBTNNVZQRZQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31N5O10 |
| Molecular Weight | 513.50 g/mol |
| Exact Mass | 513.20709220 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of 2-[4-[[9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2f58aac0-85d5-11ee-a498-b94fa4c073c0.jpg "2D Structure of 2-[4-[[9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)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 |
|---|---|---|---|---|
| CHEMBL3589 | P55263 | Adenosine kinase | 97.84% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.70% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.25% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 91.34% | 80.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.29% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.45% | 93.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.23% | 91.38% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.13% | 95.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.71% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 84.48% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.76% | 96.90% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.62% | 97.53% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.24% | 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 | 73070439 |
| LOTUS | LTS0071228 |
| wikiData | Q104667928 |