[5-(6-Aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl acetate
| Internal ID | fe3d9170-1112-4836-a42b-8034ed742fc2 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides |
| IUPAC Name | [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15N5O4/c1-6(18)20-3-7-2-8(19)12(21-7)17-5-16-9-10(13)14-4-15-11(9)17/h4-5,7-8,12,19H,2-3H2,1H3,(H2,13,14,15) |
| InChI Key | AIWPTOBJANGAJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15N5O4 |
| Molecular Weight | 293.28 g/mol |
| Exact Mass | 293.11240398 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [5-(6-Aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-6-aminopurin-9-yl-4-hydroxyoxolan-2-ylmethyl-acetate.jpg "2D Structure of [5-(6-Aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8596 | 85.96% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4109 | 41.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8862 | 88.62% |
| P-glycoprotein inhibitior | - | 0.8530 | 85.30% |
| P-glycoprotein substrate | - | 0.7034 | 70.34% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.9301 | 93.01% |
| CYP2C9 inhibition | - | 0.9114 | 91.14% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.9404 | 94.04% |
| CYP2C8 inhibition | - | 0.7626 | 76.26% |
| CYP inhibitory promiscuity | - | 0.9039 | 90.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5779 | 57.79% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.7989 | 79.89% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7136 | 71.36% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5623 | 56.23% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7855 | 78.55% |
| Acute Oral Toxicity (c) | III | 0.7278 | 72.78% |
| Estrogen receptor binding | - | 0.6552 | 65.52% |
| Androgen receptor binding | - | 0.5481 | 54.81% |
| Thyroid receptor binding | + | 0.6096 | 60.96% |
| Glucocorticoid receptor binding | - | 0.6431 | 64.31% |
| Aromatase binding | + | 0.6235 | 62.35% |
| PPAR gamma | - | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6175 | 61.75% |
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 | 99.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.92% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.58% | 80.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.88% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.80% | 94.73% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 88.47% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.25% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 86.42% | 95.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.00% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.26% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 20365615 |
| LOTUS | LTS0219693 |
| wikiData | Q104913007 |