4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid
| Internal ID | f8767bd5-18cb-4018-a15d-88108350b86a |
| Taxonomy | Nucleosides, nucleotides, and analogues > Imidazole ribonucleosides and ribonucleotides > 1-ribosyl-imidazolecarboxamides |
| IUPAC Name | 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19N4O11P/c14-11-8(12(23)16-6(18)1-2-7(19)20)15-4-17(11)13-10(22)9(21)5(28-13)3-27-29(24,25)26/h4-5,9-10,13,21-22H,1-3,14H2,(H,19,20)(H,16,18,23)(H2,24,25,26)/t5-,9-,10+,13+/m0/s1 |
| InChI Key | RWVTVGQLTDIUSF-HXFUSZJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H19N4O11P |
| Molecular Weight | 438.28 g/mol |
| Exact Mass | 438.07879443 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -2.68 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8dc240f0-85ba-11ee-8fdc-03efb08b0c86.jpg "2D Structure of 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6998 | 69.98% |
| Caco-2 | - | 0.9140 | 91.40% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4394 | 43.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8561 | 85.61% |
| BSEP inhibitior | - | 0.9195 | 91.95% |
| P-glycoprotein inhibitior | - | 0.7810 | 78.10% |
| P-glycoprotein substrate | - | 0.7259 | 72.59% |
| CYP3A4 substrate | + | 0.5718 | 57.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.7827 | 78.27% |
| CYP2C9 inhibition | - | 0.8798 | 87.98% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.8387 | 83.87% |
| CYP2C8 inhibition | - | 0.7469 | 74.69% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7609 | 76.09% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.7808 | 78.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4657 | 46.57% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5829 | 58.29% |
| skin sensitisation | - | 0.8338 | 83.38% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8579 | 85.79% |
| Acute Oral Toxicity (c) | III | 0.5981 | 59.81% |
| Estrogen receptor binding | + | 0.5409 | 54.09% |
| Androgen receptor binding | - | 0.6898 | 68.98% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5763 | 57.63% |
| Aromatase binding | + | 0.6720 | 67.20% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.6582 | 65.82% |
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 | 98.63% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 94.27% | 80.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.69% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.91% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.48% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.64% | 87.67% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.35% | 97.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.56% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.46% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.36% | 99.23% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.78% | 94.01% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.35% | 93.04% |
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 | 163026471 |
| LOTUS | LTS0224978 |
| wikiData | Q105246787 |