6-[3-(2-amino-4-oxo-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 116b9823-502b-4ec2-a9cc-8bc9123e783e |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | 6-[3-(2-amino-4-oxo-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19N5O10/c16-15-19-11-5(12(26)20-15)18-3(1-17-11)6(22)4(21)2-29-14-9(25)7(23)8(24)10(30-14)13(27)28/h1,4,6-10,14,21-25H,2H2,(H,27,28)(H3,16,17,19,20,26) |
| InChI Key | UUAJELIOJDPPQR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19N5O10 |
| Molecular Weight | 429.34 g/mol |
| Exact Mass | 429.11319182 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -4.40 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[3-(2-amino-4-oxo-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-3-2-amino-4-oxo-3h-pteridin-6-yl-23-dihydroxypropoxy-345-trihydroxyoxane-2-carboxylic-acid.jpg "2D Structure of 6-[3-(2-amino-4-oxo-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8859 | 88.59% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.3780 | 37.80% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.7008 | 70.08% |
| P-glycoprotein substrate | - | 0.6800 | 68.00% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.9168 | 91.68% |
| CYP2C19 inhibition | - | 0.8916 | 89.16% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.7858 | 78.58% |
| CYP2C8 inhibition | - | 0.6518 | 65.18% |
| CYP inhibitory promiscuity | - | 0.9693 | 96.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5947 | 59.47% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.7970 | 79.70% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7322 | 73.22% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8135 | 81.35% |
| Acute Oral Toxicity (c) | III | 0.6430 | 64.30% |
| Estrogen receptor binding | + | 0.5958 | 59.58% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6184 | 61.84% |
| Glucocorticoid receptor binding | - | 0.4781 | 47.81% |
| Aromatase binding | + | 0.5734 | 57.34% |
| PPAR gamma | + | 0.5194 | 51.94% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7083 | 70.83% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.40% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.26% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.51% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.10% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.29% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.25% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.39% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.85% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.66% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.36% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.17% | 96.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.58% | 95.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034646 |
| LOTUS | LTS0009005 |
| wikiData | Q105279206 |