UDP-4-dehydro-6-deoxy-alpha-D-glucose
| Internal ID | f04ba55e-f3ec-4fc2-a40e-8d1f1905160e |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars |
| IUPAC Name | [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 |
| InChI Key | DDWGQQADOIMFOI-JPHISPRKSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H22N2O16P2 |
| Molecular Weight | 548.29 g/mol |
| Exact Mass | 548.04445661 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -5.70 |
| Atomic LogP (AlogP) | -3.56 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| UDP-4-oxo-6-deoxy-D-glucose |
| UDP-4-keto-6-deoxy-D-glucose |
| UDP-4-dehydro-6-deoxy-alpha-D-glucose |
| C04089 |
| SCHEMBL21596183 |
| CHEBI:85804 |
| Q27158733 |
| uridine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose ) dihydrogen diphosphate] |
| [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxo-tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate |
| [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9601 | 96.01% |
| Caco-2 | - | 0.8937 | 89.37% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6805 | 68.05% |
| P-glycoprotein inhibitior | - | 0.5122 | 51.22% |
| P-glycoprotein substrate | - | 0.6923 | 69.23% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.6918 | 69.18% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.8157 | 81.57% |
| CYP2D6 inhibition | - | 0.8667 | 86.67% |
| CYP1A2 inhibition | - | 0.8700 | 87.00% |
| CYP2C8 inhibition | - | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5003 | 50.03% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7388 | 73.88% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6781 | 67.81% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6343 | 63.43% |
| Acute Oral Toxicity (c) | III | 0.5966 | 59.66% |
| Estrogen receptor binding | + | 0.6996 | 69.96% |
| Androgen receptor binding | + | 0.7653 | 76.53% |
| Thyroid receptor binding | + | 0.5381 | 53.81% |
| Glucocorticoid receptor binding | - | 0.4947 | 49.47% |
| Aromatase binding | + | 0.5760 | 57.60% |
| PPAR gamma | + | 0.6638 | 66.38% |
| Honey bee toxicity | - | 0.7263 | 72.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7274 | 72.74% |
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 | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 91.96% | 93.39% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.74% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.65% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.62% | 80.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.12% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.26% | 94.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.04% | 97.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.33% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.16% | 98.59% |
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 | 23724475 |
| LOTUS | LTS0262938 |
| wikiData | Q27158733 |