2-[[5-(6-Aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolan-3-ol
| Internal ID | bb5ffd84-310e-4414-9f5e-1a85fa3b2443 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides |
| IUPAC Name | 2-[[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolan-3-ol |
| SMILES (Canonical) | C1C(OC(C1O)OCC2CC(C(O2)N3C=NC4=C(N=CN=C43)N)O)CO |
| SMILES (Isomeric) | C1C(OC(C1O)OCC2CC(C(O2)N3C=NC4=C(N=CN=C43)N)O)CO |
| InChI | InChI=1S/C15H21N5O6/c16-12-11-13(18-5-17-12)20(6-19-11)14-9(22)2-8(25-14)4-24-15-10(23)1-7(3-21)26-15/h5-10,14-15,21-23H,1-4H2,(H2,16,17,18) |
| InChI Key | JEFUNRORDLDUPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21N5O6 |
| Molecular Weight | 367.36 g/mol |
| Exact Mass | 367.14918341 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.46 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(6-Aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-5-6-aminopurin-9-yl-4-hydroxyoxolan-2-ylmethoxy-5-hydroxymethyloxolan-3-ol.jpg "2D Structure of 2-[[5-(6-Aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8811 | 88.11% |
| Caco-2 | - | 0.8032 | 80.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.3694 | 36.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6822 | 68.22% |
| P-glycoprotein inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.6882 | 68.82% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.7972 | 79.72% |
| CYP2C9 inhibition | - | 0.9077 | 90.77% |
| CYP2C19 inhibition | - | 0.9145 | 91.45% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.9453 | 94.53% |
| CYP2C8 inhibition | - | 0.5744 | 57.44% |
| CYP inhibitory promiscuity | - | 0.8288 | 82.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.6935 | 69.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6816 | 68.16% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5126 | 51.26% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7523 | 75.23% |
| Acute Oral Toxicity (c) | III | 0.6530 | 65.30% |
| Estrogen receptor binding | + | 0.6686 | 66.86% |
| Androgen receptor binding | + | 0.5727 | 57.27% |
| Thyroid receptor binding | + | 0.7497 | 74.97% |
| Glucocorticoid receptor binding | - | 0.5589 | 55.89% |
| Aromatase binding | + | 0.7895 | 78.95% |
| PPAR gamma | + | 0.6835 | 68.35% |
| Honey bee toxicity | - | 0.8438 | 84.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8133 | 81.33% |
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 | 97.81% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.30% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.66% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL3589 | P55263 | Adenosine kinase | 92.14% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.04% | 95.89% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.53% | 80.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.50% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.40% | 94.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 85.85% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 85.59% | 95.48% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 84.17% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.96% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.62% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.17% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.02% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814560 |
| LOTUS | LTS0065395 |
| wikiData | Q104169435 |