6-(3-hydroxypropanoyl)-3-methyl-1H-pteridine-2,4-dione
| Internal ID | aeb62705-13c0-43fc-8a01-3c6eddaffad4 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-(3-hydroxypropanoyl)-3-methyl-1H-pteridine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N4O4/c1-14-9(17)7-8(13-10(14)18)11-4-5(12-7)6(16)2-3-15/h4,15H,2-3H2,1H3,(H,11,13,18) |
| InChI Key | DOBWRCNWJMKOHY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10N4O4 |
| Molecular Weight | 250.21 g/mol |
| Exact Mass | 250.07020481 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.7956 | 79.56% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7501 | 75.01% |
| P-glycoprotein inhibitior | - | 0.9765 | 97.65% |
| P-glycoprotein substrate | - | 0.7788 | 77.88% |
| CYP3A4 substrate | - | 0.5053 | 50.53% |
| CYP2C9 substrate | - | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8650 | 86.50% |
| CYP2C9 inhibition | - | 0.6266 | 62.66% |
| CYP2C19 inhibition | - | 0.7080 | 70.80% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.5321 | 53.21% |
| CYP2C8 inhibition | - | 0.9006 | 90.06% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.8408 | 84.08% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7426 | 74.26% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9199 | 91.99% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6120 | 61.20% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | - | 0.7815 | 78.15% |
| Androgen receptor binding | - | 0.6900 | 69.00% |
| Thyroid receptor binding | - | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.5956 | 59.56% |
| Aromatase binding | - | 0.6026 | 60.26% |
| PPAR gamma | + | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.9609 | 96.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.9269 | 92.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.36% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.15% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.10% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.27% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.42% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.33% | 93.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.21% | 86.92% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.11% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.10% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.52% | 94.42% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.45% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.02% | 95.56% |
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 | 14825211 |
| LOTUS | LTS0087329 |
| wikiData | Q104985907 |