N-[2-[1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
| Internal ID | 89939431-cd00-4fa7-8625-3cb256ab9e7b |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | N-[2-[1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N6O8/c1-5(11(26)7-3-19-14-10(21-7)15(29)23-17(18)22-14)30-16-9(20-6(2)25)13(28)12(27)8(4-24)31-16/h3,5,8-9,11-13,16,24,26-28H,4H2,1-2H3,(H,20,25)(H3,18,19,22,23,29) |
| InChI Key | UFPLHRPHJDMHRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24N6O8 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.16556175 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -3.32 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[2-[1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/f79afb40-8306-11ee-9f5e-4358f4b60d88.jpg "2D Structure of N-[2-[1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5434 | 54.34% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.2789 | 27.89% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9219 | 92.19% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5508 | 55.08% |
| P-glycoprotein inhibitior | - | 0.6845 | 68.45% |
| P-glycoprotein substrate | + | 0.6161 | 61.61% |
| CYP3A4 substrate | + | 0.6087 | 60.87% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.9482 | 94.82% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.8780 | 87.80% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.7448 | 74.48% |
| CYP inhibitory promiscuity | - | 0.9556 | 95.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9707 | 97.07% |
| Skin irritation | - | 0.8013 | 80.13% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6632 | 66.32% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5123 | 51.23% |
| skin sensitisation | - | 0.8548 | 85.48% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4909 | 49.09% |
| Acute Oral Toxicity (c) | III | 0.6241 | 62.41% |
| Estrogen receptor binding | - | 0.4775 | 47.75% |
| Androgen receptor binding | - | 0.5117 | 51.17% |
| Thyroid receptor binding | + | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | - | 0.6158 | 61.58% |
| Aromatase binding | + | 0.5422 | 54.22% |
| PPAR gamma | - | 0.5263 | 52.63% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | - | 0.6950 | 69.50% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.20% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.33% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.68% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.22% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.74% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.01% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.92% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.03% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.33% | 90.08% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.22% | 95.48% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.54% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163001682 |
| LOTUS | LTS0077708 |
| wikiData | Q104198167 |