[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] formate
| Internal ID | 7e54fe7b-cf64-46b1-8653-7b463201dbae |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12N2O8/c13-2-5-6(15)7(16)9(20-5)12-1-4(19-3-14)8(17)11-10(12)18/h1,3,5-7,9,13,15-16H,2H2,(H,11,17,18)/t5-,6-,7-,9-/m1/s1 |
| InChI Key | WTDLMHSRPAQBIA-JXOAFFINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12N2O8 |
| Molecular Weight | 288.21 g/mol |
| Exact Mass | 288.05936535 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -3.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/1-2r3r4s5r-34-dihydroxy-5-hydroxymethyloxolan-2-yl-24-dioxopyrimidin-5-yl-formate.jpg "2D Structure of [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] formate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9319 | 93.19% |
| Caco-2 | - | 0.9521 | 95.21% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.4944 | 49.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8702 | 87.02% |
| P-glycoprotein inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein substrate | - | 0.9469 | 94.69% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9186 | 91.86% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.9191 | 91.91% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.9034 | 90.34% |
| CYP2C8 inhibition | - | 0.9455 | 94.55% |
| CYP inhibitory promiscuity | - | 0.9370 | 93.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4989 | 49.89% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6408 | 64.08% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6960 | 69.60% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6529 | 65.29% |
| Acute Oral Toxicity (c) | III | 0.5467 | 54.67% |
| Estrogen receptor binding | + | 0.5373 | 53.73% |
| Androgen receptor binding | + | 0.5407 | 54.07% |
| Thyroid receptor binding | - | 0.7340 | 73.40% |
| Glucocorticoid receptor binding | + | 0.6334 | 63.34% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.6966 | 69.66% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 98.28% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.29% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.08% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185988 |
| LOTUS | LTS0060883 |
| wikiData | Q105312423 |