9-(3,4,5-trihydroxyoxan-2-yl)-3H-purin-6-one
| Internal ID | 1b428718-8288-4715-a719-8cba5574dab6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 9-(3,4,5-trihydroxyoxan-2-yl)-1H-purin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12N4O5/c15-4-1-19-10(7(17)6(4)16)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) |
| InChI Key | UKUBRHKAZHFGHP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12N4O5 |
| Molecular Weight | 268.23 g/mol |
| Exact Mass | 268.08076950 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| MLS002703957 |
| 18520-88-2 |
| 9-(3,4,5-trihydroxyoxan-2-yl)-3H-purin-6-one |
| 9-Pentopyranosyl-9H-purin-6-ol |
| NSC107180 |
| SCHEMBL6683094 |
| CHEMBL1887730 |
| DTXSID10939938 |
| NSC110732 |
| NSC-107180 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8537 | 85.37% |
| Caco-2 | - | 0.8230 | 82.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4950 | 49.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9634 | 96.34% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9566 | 95.66% |
| BSEP inhibitior | - | 0.9455 | 94.55% |
| P-glycoprotein inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein substrate | - | 0.7754 | 77.54% |
| CYP3A4 substrate | - | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.9534 | 95.34% |
| CYP2C9 inhibition | - | 0.9459 | 94.59% |
| CYP2C19 inhibition | - | 0.9250 | 92.50% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.7151 | 71.51% |
| CYP2C8 inhibition | - | 0.9575 | 95.75% |
| CYP inhibitory promiscuity | - | 0.9429 | 94.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6280 | 62.80% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7910 | 79.10% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | + | 0.6055 | 60.55% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7451 | 74.51% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5550 | 55.50% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9066 | 90.66% |
| Acute Oral Toxicity (c) | III | 0.6170 | 61.70% |
| Estrogen receptor binding | - | 0.5654 | 56.54% |
| Androgen receptor binding | + | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | - | 0.5082 | 50.82% |
| Aromatase binding | + | 0.6931 | 69.31% |
| PPAR gamma | + | 0.5933 | 59.33% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6908 | 69.08% |
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 |
|---|---|---|---|---|
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 94.29% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.08% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.17% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.83% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.98% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.93% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 87.12% | 95.48% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.59% | 80.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.04% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 83.05% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.28% | 93.40% |
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 | 135478715 |
| LOTUS | LTS0238818 |
| wikiData | Q105199449 |