2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate
| Internal ID | 3d5146ef-b8a3-402f-b7ce-4197622f798c |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13N5O5.H2O/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1H2/t3-,5-,6-,9-;/m1./s1 |
| InChI Key | YCHNAJLCEKPFHB-GWTDSMLYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15N5O6 |
| Molecular Weight | 301.26 g/mol |
| Exact Mass | 301.10223322 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.51 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate](https://plantaedb.com/storage/docs/compounds/2023/07/2-amino-9-2r3r4s5r-34-dihydroxy-5-hydroxymethyloxolan-2-yl-3h-purin-6-onehydrate.jpg "2D Structure of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7945 | 79.45% |
| Caco-2 | - | 0.9693 | 96.93% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Nucleus | 0.3950 | 39.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.8608 | 86.08% |
| CYP3A4 substrate | - | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.9767 | 97.67% |
| CYP2C9 inhibition | - | 0.9565 | 95.65% |
| CYP2C19 inhibition | - | 0.9524 | 95.24% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.8071 | 80.71% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.9927 | 99.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4566 | 45.66% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | - | 0.7494 | 74.94% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5181 | 51.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6556 | 65.56% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6867 | 68.67% |
| skin sensitisation | - | 0.8377 | 83.77% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6823 | 68.23% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | - | 0.5059 | 50.59% |
| Androgen receptor binding | + | 0.5204 | 52.04% |
| Thyroid receptor binding | + | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | - | 0.5198 | 51.98% |
| Aromatase binding | + | 0.8598 | 85.98% |
| PPAR gamma | + | 0.7815 | 78.15% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8244 | 82.44% |
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 | 97.20% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.26% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.89% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.89% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.41% | 86.92% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.76% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.50% | 94.45% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.75% | 95.48% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.88% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.60% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.15% | 97.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.48% | 95.83% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.24% | 88.84% |
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