2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one
| Internal ID | 8ee91f44-e74f-4f5a-ada9-58155120e1c8 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | 2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one |
| SMILES (Canonical) | C1=C(N=C2C(=N1)NC(=NC2=O)N)C(C(CO)O)O |
| SMILES (Isomeric) | C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@H]([C@@H](CO)O)O |
| InChI | InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1 |
| InChI Key | BMQYVXCPAOLZOK-INEUFUBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H11N5O4 |
| Molecular Weight | 253.22 g/mol |
| Exact Mass | 253.08110385 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -2.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/2-amino-6-1r2r-123-trihydroxypropyl-1h-pteridin-4-one.jpg "2D Structure of 2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9471 | 94.71% |
| Caco-2 | - | 0.9577 | 95.77% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4420 | 44.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9647 | 96.47% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8415 | 84.15% |
| P-glycoprotein inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein substrate | - | 0.6575 | 65.75% |
| CYP3A4 substrate | - | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.9209 | 92.09% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.9046 | 90.46% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.8400 | 84.00% |
| CYP2C8 inhibition | - | 0.9258 | 92.58% |
| CYP inhibitory promiscuity | - | 0.9763 | 97.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8429 | 84.29% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6893 | 68.93% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6179 | 61.79% |
| Acute Oral Toxicity (c) | III | 0.6658 | 66.58% |
| Estrogen receptor binding | - | 0.5390 | 53.90% |
| Androgen receptor binding | - | 0.6067 | 60.67% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5431 | 54.31% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9558 | 95.58% |
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 | 99.77% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.28% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.26% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.95% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.53% | 93.10% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.13% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.36% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.25% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.76% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.11% | 95.48% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.86% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.78% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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