2-(5-Amino-1h-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
| Internal ID | 980526bb-13e3-4c6b-9291-246674d9ae51 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Imidazole ribonucleosides and ribonucleotides |
| IUPAC Name | 2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| SMILES (Canonical) | C1=C(N(C=N1)C2C(C(C(O2)CO)O)O)N |
| SMILES (Isomeric) | C1=C(N(C=N1)C2C(C(C(O2)CO)O)O)N |
| InChI | InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2 |
| InChI Key | NKYAAYKKNSYIIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H13N3O4 |
| Molecular Weight | 215.21 g/mol |
| Exact Mass | 215.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -1.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| PD039704 |
| 2-(5-amino-1h-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5267 | 52.67% |
| Caco-2 | - | 0.8263 | 82.63% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Nucleus | 0.4693 | 46.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | - | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | - | 0.9345 | 93.45% |
| CYP2C19 inhibition | - | 0.9127 | 91.27% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.9088 | 90.88% |
| CYP inhibitory promiscuity | - | 0.9728 | 97.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5115 | 51.15% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.7198 | 71.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5754 | 57.54% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5455 | 54.55% |
| skin sensitisation | - | 0.8209 | 82.09% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8843 | 88.43% |
| Acute Oral Toxicity (c) | III | 0.8131 | 81.31% |
| Estrogen receptor binding | - | 0.7719 | 77.19% |
| Androgen receptor binding | - | 0.5837 | 58.37% |
| Thyroid receptor binding | + | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | - | 0.5241 | 52.41% |
| Aromatase binding | - | 0.6949 | 69.49% |
| PPAR gamma | + | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.9248 | 92.48% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9449 | 94.49% |
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 | 97.54% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.47% | 95.93% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 95.39% | 98.46% |
| CHEMBL3589 | P55263 | Adenosine kinase | 87.46% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 83.07% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.97% | 80.33% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.44% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14606021 |
| LOTUS | LTS0104801 |
| wikiData | Q105181208 |