2-(6-aminopurin-9-yl)-5-(carboxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylic acid
| Internal ID | 3ec56830-04f9-435f-9fa9-c19adec181f4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 2-(6-aminopurin-9-yl)-5-(carboxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylic acid |
| SMILES (Canonical) | C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OC1(CC(=O)O)C(=O)O |
| SMILES (Isomeric) | C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OC1(CC(=O)O)C(=O)O |
| InChI | InChI=1S/C14H15N5O7/c15-10-7-11(17-3-16-10)19(4-18-7)12-8(22)9-5(25-12)1-14(26-9,13(23)24)2-6(20)21/h3-5,8-9,12,22H,1-2H2,(H,20,21)(H,23,24)(H2,15,16,17) |
| InChI Key | JSIJXGJOXVPSCW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H15N5O7 |
| Molecular Weight | 365.30 g/mol |
| Exact Mass | 365.09714783 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.25 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 100242-49-7 |
| 2-(6-aminopurin-9-yl)-5-(carboxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylic acid |
| DTXSID00905288 |
| 9-(3,6-anhydro-6-carboxy-5,7-dideoxyoctofuranuronosyl)-9H-purin-6-amine |
| beta-D-allo-Octofuranuronic acid, 1-(6-amino-9H-purin-9-yl)-3,6-anhydro-6-C-carboxy-1,5,7-trideoxy- |
![2D Structure of 2-(6-aminopurin-9-yl)-5-(carboxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d9d3f930-7f96-11ee-9184-41fcf05bc067.jpg "2D Structure of 2-(6-aminopurin-9-yl)-5-(carboxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7485 | 74.85% |
| Caco-2 | - | 0.9315 | 93.15% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.2878 | 28.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9117 | 91.17% |
| P-glycoprotein inhibitior | - | 0.8367 | 83.67% |
| P-glycoprotein substrate | - | 0.6069 | 60.69% |
| CYP3A4 substrate | + | 0.5194 | 51.94% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.8911 | 89.11% |
| CYP2C9 inhibition | - | 0.8851 | 88.51% |
| CYP2C19 inhibition | - | 0.9230 | 92.30% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | - | 0.6165 | 61.65% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5249 | 52.49% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7738 | 77.38% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5298 | 52.98% |
| skin sensitisation | - | 0.8692 | 86.92% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8394 | 83.94% |
| Acute Oral Toxicity (c) | III | 0.5483 | 54.83% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5397 | 53.97% |
| Thyroid receptor binding | + | 0.5763 | 57.63% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | + | 0.7302 | 73.02% |
| PPAR gamma | - | 0.5181 | 51.81% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6998 | 69.98% |
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 | 98.93% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.95% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.53% | 90.17% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 95.77% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 94.66% | 95.48% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.63% | 94.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.61% | 98.05% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.08% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 127506 |
| LOTUS | LTS0239991 |
| wikiData | Q82873729 |