[4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | 0714a53f-99f1-43c0-90db-6e41068f635c |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)O |
| InChI | InChI=1S/C20H22N2O10/c1-9-6-11(25)7-12(29-3)15(9)19(27)32-16-13(8-23)31-18(17(16)30-10(2)24)22-5-4-14(26)21-20(22)28/h4-7,13,16-18,23,25H,8H2,1-3H3,(H,21,26,28) |
| InChI Key | ULPUBSPPYRXUOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O10 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.12744490 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| NCGC00169855-01 |
| NCGC00169855-03 |
| BRD-A49466743-001-01-3 |
| [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
![2D Structure of [4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/88addc60-8627-11ee-9dbf-03dd4f643448.jpg "2D Structure of [4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5893 | 58.93% |
| Caco-2 | - | 0.7639 | 76.39% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5292 | 52.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7903 | 79.03% |
| P-glycoprotein inhibitior | + | 0.7352 | 73.52% |
| P-glycoprotein substrate | - | 0.6900 | 69.00% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.6043 | 60.43% |
| CYP2C9 inhibition | - | 0.7079 | 70.79% |
| CYP2C19 inhibition | - | 0.7907 | 79.07% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.9249 | 92.49% |
| CYP2C8 inhibition | + | 0.5057 | 50.57% |
| CYP inhibitory promiscuity | - | 0.7980 | 79.80% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5156 | 51.56% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.8380 | 83.80% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6532 | 65.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4379 | 43.79% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6045 | 60.45% |
| skin sensitisation | - | 0.9209 | 92.09% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5937 | 59.37% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | + | 0.6840 | 68.40% |
| Androgen receptor binding | + | 0.6577 | 65.77% |
| Thyroid receptor binding | + | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | + | 0.7082 | 70.82% |
| Aromatase binding | + | 0.6056 | 60.56% |
| PPAR gamma | + | 0.6742 | 67.42% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.69% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.04% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.22% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.49% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.14% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.96% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.97% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.49% | 92.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.21% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.17% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24013862 |
| LOTUS | LTS0215610 |
| wikiData | Q104198346 |