[4-Acetyloxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | 19910e48-a89e-4b0d-946a-497aa90e955e |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [4-acetyloxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)N(C3=O)C)CO)OC)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2OC(=O)C)N3C=CC(=O)N(C3=O)C)CO)OC)O |
| InChI | InChI=1S/C21H24N2O10/c1-10-7-12(26)8-13(30-4)16(10)20(28)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(27)22(3)21(23)29/h5-8,14,17-19,24,26H,9H2,1-4H3 |
| InChI Key | YKYRHNPMRIAMDE-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) | 152.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f176a810-85eb-11ee-b108-7fc5ba5fdf0d.jpg "2D Structure of [4-Acetyloxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5757 | 57.57% |
| Caco-2 | - | 0.7125 | 71.25% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5719 | 57.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6275 | 62.75% |
| P-glycoprotein inhibitior | + | 0.7677 | 76.77% |
| P-glycoprotein substrate | - | 0.6520 | 65.20% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.7550 | 75.50% |
| CYP2C9 inhibition | - | 0.6921 | 69.21% |
| CYP2C19 inhibition | - | 0.7925 | 79.25% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | - | 0.9265 | 92.65% |
| CYP2C8 inhibition | + | 0.4591 | 45.91% |
| CYP inhibitory promiscuity | - | 0.7559 | 75.59% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5125 | 51.25% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.6532 | 65.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6488 | 64.88% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.8209 | 82.09% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 97.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.77% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.90% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.36% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.31% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.00% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.49% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.97% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.97% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.05% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162870340 |
| LOTUS | LTS0169315 |
| wikiData | Q104201807 |