(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[6-[[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol
| Internal ID | 911094d2-9689-4ba5-b8ad-aecfd184ec28 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[6-[[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(C(O3)CO)O)O)O)COC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C[C@H](CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9-,10-,11-,13-,14-,15+,16+,17+,18-,21-,22+/m1/s1 |
| InChI Key | KDIRTCPHKDPWMQ-MUZWZVNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35N5O11 |
| Molecular Weight | 545.50 g/mol |
| Exact Mass | 545.23330695 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[6-[[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/01bf52a0-80cd-11ee-a661-13bbf02b8573.jpg "2D Structure of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[6-[[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]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 | 98.87% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 96.20% | 98.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.18% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.93% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 90.93% | 80.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.86% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.64% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.14% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.00% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.69% | 95.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.53% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 84.16% | 96.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.83% | 91.38% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.88% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.73% | 96.90% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 81.49% | 93.95% |
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 | 163067476 |
| LOTUS | LTS0265639 |
| wikiData | Q105139158 |