9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1H-purin-6-one
| Internal ID | 1e21609b-622f-4584-852c-588611aa89f3 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | 9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1H-purin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N4O10/c21-1-5-8(23)9(24)10(25)16(29-5)30-12-6(2-22)28-15(11(12)26)20-4-19-7-13(20)17-3-18-14(7)27/h3-6,8-12,15-16,21-26H,1-2H2,(H,17,18,27)/t5-,6-,8-,9+,10-,11-,12-,15-,16-/m1/s1 |
| InChI Key | PFEWWUARCYIUQY-PFBALWMUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22N4O10 |
| Molecular Weight | 430.37 g/mol |
| Exact Mass | 430.13359291 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -4.44 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1H-purin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4a3dacc0-8662-11ee-832b-4b1c1e426566.jpg "2D Structure of 9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1H-purin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5451 | 54.51% |
| Caco-2 | - | 0.8856 | 88.56% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Nucleus | 0.4030 | 40.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7160 | 71.60% |
| P-glycoprotein inhibitior | - | 0.7296 | 72.96% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | + | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8344 | 83.44% |
| CYP2C9 inhibition | - | 0.9148 | 91.48% |
| CYP2C19 inhibition | - | 0.8992 | 89.92% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | - | 0.6913 | 69.13% |
| CYP2C8 inhibition | - | 0.8321 | 83.21% |
| CYP inhibitory promiscuity | - | 0.6047 | 60.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6404 | 64.04% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.6326 | 63.26% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6652 | 66.52% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7371 | 73.71% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9073 | 90.73% |
| Acute Oral Toxicity (c) | III | 0.5303 | 53.03% |
| Estrogen receptor binding | + | 0.5981 | 59.81% |
| Androgen receptor binding | + | 0.6184 | 61.84% |
| Thyroid receptor binding | + | 0.6846 | 68.46% |
| Glucocorticoid receptor binding | - | 0.5294 | 52.94% |
| Aromatase binding | + | 0.7736 | 77.36% |
| PPAR gamma | + | 0.5760 | 57.60% |
| Honey bee toxicity | - | 0.7031 | 70.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5999 | 59.99% |
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 | 95.36% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.05% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.10% | 99.23% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.46% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.78% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.99% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.53% | 95.93% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.81% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.02% | 97.36% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.21% | 95.48% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.02% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 135406496 |
| LOTUS | LTS0148339 |
| wikiData | Q105207696 |