1-((2r,5r)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione
| Internal ID | e742d526-3d48-486c-9463-db1776b7cacb |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione |
| SMILES (Canonical) | C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O |
| SMILES (Isomeric) | C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)CO)O)O |
| InChI | InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6?,7?,8-/m1/s1 |
| InChI Key | DRTQHJPVMGBUCF-AYZDMWBASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C9H12N2O6 |
| Molecular Weight | 244.20 g/mol |
| Exact Mass | 244.06953611 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -2.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| Uridine- |
| 1-((2r,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione |
| C9-H12-N2-O6 |
| SCHEMBL890304 |
| AKOS015960347 |
| AC-10519 |
| AS-12665 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8841 | 88.41% |
| Caco-2 | - | 0.9536 | 95.36% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Nucleus | 0.5714 | 57.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein inhibitior | - | 0.9599 | 95.99% |
| P-glycoprotein substrate | - | 0.9745 | 97.45% |
| CYP3A4 substrate | - | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.9617 | 96.17% |
| CYP2C9 inhibition | - | 0.9626 | 96.26% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.9301 | 93.01% |
| CYP2C8 inhibition | - | 0.9795 | 97.95% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4917 | 49.17% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7552 | 75.52% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6439 | 64.39% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | - | 0.6636 | 66.36% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | - | 0.6698 | 66.98% |
| Glucocorticoid receptor binding | + | 0.6553 | 65.53% |
| Aromatase binding | - | 0.6036 | 60.36% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.8321 | 83.21% |
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 | 95.41% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.47% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.94% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.88% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.44% | 91.11% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 82.79% | 93.39% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.49% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.72% | 97.09% |
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