2-(dimethylamino)-6-[hydroxy-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl]-3H-pteridin-4-one
| Internal ID | 6e84c8d7-a8ff-42c7-bd74-624c733323a3 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | 2-(dimethylamino)-6-[hydroxy-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl]-3H-pteridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14N5O6P/c1-16(2)11-14-9-7(10(18)15-11)13-5(3-12-9)8(17)6-4-21-23(19,20)22-6/h3,6,8,17H,4H2,1-2H3,(H,19,20)(H,12,14,15,18) |
| InChI Key | IVKKIUWXWOFWIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N5O6P |
| Molecular Weight | 343.23 g/mol |
| Exact Mass | 343.06817018 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -0.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(dimethylamino)-6-[hydroxy-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl]-3H-pteridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/957bb100-82e9-11ee-9cb3-cf72b64fbc22.jpg "2D Structure of 2-(dimethylamino)-6-[hydroxy-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl]-3H-pteridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8390 | 83.90% |
| Caco-2 | - | 0.8610 | 86.10% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4810 | 48.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.8405 | 84.05% |
| P-glycoprotein substrate | + | 0.5103 | 51.03% |
| CYP3A4 substrate | + | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.9241 | 92.41% |
| CYP2C9 inhibition | - | 0.8355 | 83.55% |
| CYP2C19 inhibition | - | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.8875 | 88.75% |
| CYP1A2 inhibition | - | 0.7458 | 74.58% |
| CYP2C8 inhibition | - | 0.8560 | 85.60% |
| CYP inhibitory promiscuity | - | 0.9435 | 94.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8264 | 82.64% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5837 | 58.37% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4752 | 47.52% |
| Acute Oral Toxicity (c) | III | 0.5803 | 58.03% |
| Estrogen receptor binding | + | 0.7429 | 74.29% |
| Androgen receptor binding | + | 0.6283 | 62.83% |
| Thyroid receptor binding | + | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | - | 0.4702 | 47.02% |
| Aromatase binding | + | 0.7213 | 72.13% |
| PPAR gamma | + | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.7715 | 77.15% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4534 | 45.34% |
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 | 97.30% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.40% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.46% | 93.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.01% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.14% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 87.55% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.20% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.21% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.91% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.88% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.84% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135762063 |
| LOTUS | LTS0189715 |
| wikiData | Q105121088 |