2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-1H-pteridin-4-one
| Internal ID | 4ece0511-ed24-4f22-bee7-9ea99159f7c7 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | 2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-1H-pteridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1 |
| InChI Key | QXDMVWOCXHMTPE-XINAWCOVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12N5O6P |
| Molecular Weight | 317.20 g/mol |
| Exact Mass | 317.05252012 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.27 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-1H-pteridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/14a19b90-84df-11ee-858c-f54b70ea7033.jpg "2D Structure of 2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-1H-pteridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8966 | 89.66% |
| Caco-2 | - | 0.8212 | 82.12% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3578 | 35.78% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9140 | 91.40% |
| P-glycoprotein inhibitior | - | 0.8915 | 89.15% |
| P-glycoprotein substrate | + | 0.5239 | 52.39% |
| CYP3A4 substrate | + | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8386 | 83.86% |
| CYP2C9 inhibition | - | 0.8377 | 83.77% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.7675 | 76.75% |
| CYP2C8 inhibition | - | 0.7960 | 79.60% |
| CYP inhibitory promiscuity | - | 0.9430 | 94.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8379 | 83.79% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5680 | 56.80% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5255 | 52.55% |
| Acute Oral Toxicity (c) | III | 0.5259 | 52.59% |
| Estrogen receptor binding | + | 0.6773 | 67.73% |
| Androgen receptor binding | + | 0.5996 | 59.96% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | - | 0.4715 | 47.15% |
| Aromatase binding | + | 0.6791 | 67.91% |
| PPAR gamma | + | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.7744 | 77.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7687 | 76.87% |
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 | 93.29% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.45% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.07% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.07% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.46% | 80.96% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.51% | 95.48% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.35% | 98.95% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.63% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.48% | 91.11% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.12% | 80.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 25058187 |
| LOTUS | LTS0054978 |
| wikiData | Q27122264 |