[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
| Internal ID | 17a7c172-c51a-41db-a77d-c137dace8627 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(O1)CN2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CN2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C16H20N2O9/c1-8(19)24-7-12-15(26-10(3)21)14(25-9(2)20)11(27-12)6-18-5-4-13(22)17-16(18)23/h4-5,11-12,14-15H,6-7H2,1-3H3,(H,17,22,23)/t11-,12+,14-,15+/m0/s1 |
| InChI Key | LFOHPKKMDYSRLY-MYZSUADSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20N2O9 |
| Molecular Weight | 384.34 g/mol |
| Exact Mass | 384.11688022 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r4s5s-34-diacetyloxy-5-24-dioxopyrimidin-1-ylmethyloxolan-2-ylmethyl-acetate.jpg "2D Structure of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9267 | 92.67% |
| Caco-2 | - | 0.6309 | 63.09% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4578 | 45.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6712 | 67.12% |
| P-glycoprotein inhibitior | + | 0.5928 | 59.28% |
| P-glycoprotein substrate | - | 0.9259 | 92.59% |
| CYP3A4 substrate | + | 0.5179 | 51.79% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8903 | 89.03% |
| CYP3A4 inhibition | + | 0.5352 | 53.52% |
| CYP2C9 inhibition | - | 0.7213 | 72.13% |
| CYP2C19 inhibition | + | 0.5654 | 56.54% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | - | 0.7723 | 77.23% |
| CYP2C8 inhibition | - | 0.8771 | 87.71% |
| CYP inhibitory promiscuity | + | 0.6207 | 62.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5813 | 58.13% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9424 | 94.24% |
| Skin irritation | - | 0.8260 | 82.60% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4063 | 40.63% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6860 | 68.60% |
| skin sensitisation | - | 0.9056 | 90.56% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5965 | 59.65% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.8476 | 84.76% |
| Androgen receptor binding | - | 0.5562 | 55.62% |
| Thyroid receptor binding | + | 0.5818 | 58.18% |
| Glucocorticoid receptor binding | + | 0.5633 | 56.33% |
| Aromatase binding | + | 0.5490 | 54.90% |
| PPAR gamma | + | 0.6333 | 63.33% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | - | 0.3890 | 38.90% |
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 | 98.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.24% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.20% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.38% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.60% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.07% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185423 |
| LOTUS | LTS0239411 |
| wikiData | Q105151102 |