[4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
| Internal ID | a0e4ba29-0d8c-49e9-acea-37e5b9d3119d |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O10/c1-9-6-11(29-3)7-12(25)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 | HAQMHDBEEOMBGX-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 | 0.50 |
| Atomic LogP (AlogP) | -0.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-hydroxy-4-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2b753c60-873c-11ee-8bcf-9d217083d85f.jpg "2D Structure of [4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-hydroxy-4-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5893 | 58.93% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5292 | 52.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7800 | 78.00% |
| P-glycoprotein inhibitior | + | 0.7196 | 71.96% |
| P-glycoprotein substrate | - | 0.7592 | 75.92% |
| CYP3A4 substrate | + | 0.6181 | 61.81% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| 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 | - | 0.6109 | 61.09% |
| 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 | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.8380 | 83.80% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6232 | 62.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4526 | 45.26% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6545 | 65.45% |
| skin sensitisation | - | 0.9209 | 92.09% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7210 | 72.10% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | + | 0.6794 | 67.94% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.7111 | 71.11% |
| Aromatase binding | + | 0.5679 | 56.79% |
| PPAR gamma | + | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.11% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.34% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.49% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.44% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.56% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.43% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.48% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.25% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.21% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.53% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.13% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162881479 |
| LOTUS | LTS0201479 |
| wikiData | Q104167659 |