[5-(2,4-Dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate
| Internal ID | e5f772fe-57af-424c-8ed8-20691124b8af |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26) |
| InChI Key | LQYPUZKOEZWGBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22N2O9 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.13253028 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [5-(2,4-Dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5-24-dioxopyrimidin-1-yl-4-hydroxy-2-hydroxymethyloxolan-3-yl-24-dimethoxy-6-methylbenzoate.jpg "2D Structure of [5-(2,4-Dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7856 | 78.56% |
| Caco-2 | - | 0.8290 | 82.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5236 | 52.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7470 | 74.70% |
| P-glycoprotein inhibitior | + | 0.5843 | 58.43% |
| P-glycoprotein substrate | - | 0.7397 | 73.97% |
| CYP3A4 substrate | + | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.5319 | 53.19% |
| CYP2C9 inhibition | - | 0.7668 | 76.68% |
| CYP2C19 inhibition | - | 0.8143 | 81.43% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.9373 | 93.73% |
| CYP2C8 inhibition | - | 0.6372 | 63.72% |
| CYP inhibitory promiscuity | - | 0.7249 | 72.49% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4935 | 49.35% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.8391 | 83.91% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6732 | 67.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6005 | 60.05% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6545 | 65.45% |
| skin sensitisation | - | 0.9196 | 91.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8419 | 84.19% |
| Acute Oral Toxicity (c) | III | 0.6580 | 65.80% |
| Estrogen receptor binding | + | 0.6039 | 60.39% |
| Androgen receptor binding | + | 0.6586 | 65.86% |
| Thyroid receptor binding | - | 0.4870 | 48.70% |
| Glucocorticoid receptor binding | + | 0.6203 | 62.03% |
| Aromatase binding | + | 0.5888 | 58.88% |
| PPAR gamma | + | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.8473 | 84.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4641 | 46.41% |
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 | 98.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.09% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.26% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.32% | 86.92% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.76% | 92.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.28% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.16% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.35% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.40% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.18% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.59% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.36% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 156602791 |
| LOTUS | LTS0119047 |
| wikiData | Q104171228 |