9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
| Internal ID | 02fce574-f1df-40c0-9bd3-445f9edfd1e0 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 2-deoxyribonucleosides |
| IUPAC Name | 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) |
| InChI Key | VGONTNSXDCQUGY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12N4O4 |
| Molecular Weight | 252.23 g/mol |
| Exact Mass | 252.08585488 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-4-hydroxy-5-hydroxymethyloxolan-2-yl-3h-purin-6-one.jpg "2D Structure of 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | - | 0.9566 | 95.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.6043 | 60.43% |
| OATP2B1 inhibitior | - | 0.8652 | 86.52% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein substrate | - | 0.8908 | 89.08% |
| CYP3A4 substrate | - | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.9682 | 96.82% |
| CYP2C9 inhibition | - | 0.9531 | 95.31% |
| CYP2C19 inhibition | - | 0.9678 | 96.78% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.9127 | 91.27% |
| CYP2C8 inhibition | - | 0.8937 | 89.37% |
| CYP inhibitory promiscuity | - | 0.8952 | 89.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.7917 | 79.17% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.5609 | 56.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7468 | 74.68% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7828 | 78.28% |
| skin sensitisation | - | 0.8927 | 89.27% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7112 | 71.12% |
| Acute Oral Toxicity (c) | III | 0.5275 | 52.75% |
| Estrogen receptor binding | - | 0.5589 | 55.89% |
| Androgen receptor binding | + | 0.6302 | 63.02% |
| Thyroid receptor binding | + | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.5947 | 59.47% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.8010 | 80.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7171 | 71.71% |
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 | 97.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.53% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.55% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.44% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.28% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.98% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.39% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.86% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.63% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.28% | 80.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.18% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.12% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.21% | 83.82% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.15% | 92.88% |
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 | 639 |
| LOTUS | LTS0215978 |
| wikiData | Q105285938 |