[4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate
| Internal ID | 31cc2744-fa8e-45e0-8f1a-968cf82de966 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)NC3=O)CO)OC)OC |
| InChI | InChI=1S/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28) |
| InChI Key | MAWCJLLSYLMLHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O10 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.14309497 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8594aa20-81e8-11ee-9bf0-f9dca0777d92.jpg "2D Structure of [4-Acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5893 | 58.93% |
| Caco-2 | - | 0.7836 | 78.36% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5292 | 52.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.8165 | 81.65% |
| P-glycoprotein substrate | - | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.6178 | 61.78% |
| CYP2C9 substrate | + | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| 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 | - | 0.6050 | 60.50% |
| 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 | - | 0.9377 | 93.77% |
| 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 | - | 0.4441 | 44.41% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6170 | 61.70% |
| 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 | - | 0.7333 | 73.33% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | + | 0.7461 | 74.61% |
| Androgen receptor binding | + | 0.6570 | 65.70% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.7720 | 77.20% |
| Aromatase binding | + | 0.5938 | 59.38% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 98.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.08% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.30% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.17% | 86.92% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 86.75% | 92.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.40% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.16% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.12% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.72% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.76% | 91.07% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.69% | 93.65% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.57% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 156602954 |
| LOTUS | LTS0258710 |
| wikiData | Q104171519 |