3'-o-(beta-d-Galactopyranosyl)-5-bromouridine
| Internal ID | a18a63d4-29a0-492b-8b1f-718fc5643b0e |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | 5-bromo-1-[3-hydroxy-5-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21BrN2O11/c16-4-1-18(15(26)17-12(4)25)13-10(24)11(6(3-20)27-13)29-14-9(23)8(22)7(21)5(2-19)28-14/h1,5-11,13-14,19-24H,2-3H2,(H,17,25,26) |
| InChI Key | SLVUBEQZZWHSHM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21BrN2O11 |
| Molecular Weight | 485.24 g/mol |
| Exact Mass | 484.03287 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -4.27 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6272 | 62.72% |
| Caco-2 | - | 0.9022 | 90.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Nucleus | 0.4657 | 46.57% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6842 | 68.42% |
| P-glycoprotein inhibitior | - | 0.7926 | 79.26% |
| P-glycoprotein substrate | - | 0.9334 | 93.34% |
| CYP3A4 substrate | + | 0.5352 | 53.52% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.6204 | 62.04% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.7885 | 78.85% |
| CYP2D6 inhibition | - | 0.7913 | 79.13% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | - | 0.9003 | 90.03% |
| CYP inhibitory promiscuity | - | 0.5060 | 50.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7738 | 77.38% |
| Carcinogenicity (trinary) | Non-required | 0.4569 | 45.69% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9693 | 96.93% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6127 | 61.27% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5363 | 53.63% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8988 | 89.88% |
| Acute Oral Toxicity (c) | III | 0.5332 | 53.32% |
| Estrogen receptor binding | - | 0.5219 | 52.19% |
| Androgen receptor binding | + | 0.6590 | 65.90% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | - | 0.4634 | 46.34% |
| Aromatase binding | + | 0.6774 | 67.74% |
| PPAR gamma | + | 0.6481 | 64.81% |
| Honey bee toxicity | - | 0.7007 | 70.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6786 | 67.86% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 97.33% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.37% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.69% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.82% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.88% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.74% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.34% | 97.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.62% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
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 | 139586276 |
| LOTUS | LTS0185933 |
| wikiData | Q77502924 |