7,8-Dihydro-6-(2-hydroxy-1-oxopropyl)-2,4(1H,3H)-pteridinedione
| Internal ID | 51076a3e-9d9b-4201-90f9-9ba3d1ead3bb |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-(2-hydroxypropanoyl)-7,8-dihydro-1H-pteridine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17) |
| InChI Key | PINNBMAOEJRIQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H10N4O4 |
| Molecular Weight | 238.20 g/mol |
| Exact Mass | 238.07020481 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 14331-49-8 |
| 6-(2-hydroxypropanoyl)-7,8-dihydro-1H-pteridine-2,4-dione |
| 6-lactoyl-7,8-dihydropteridine-2,4(1H,3H)-dione |
| C02333 |
| CHEBI:17953 |
| DTXSID70331434 |
| Q27102734 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | - | 0.6171 | 61.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4946 | 49.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8804 | 88.04% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.7292 | 72.92% |
| CYP3A4 substrate | - | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.8661 | 86.61% |
| CYP2C19 inhibition | - | 0.8652 | 86.52% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.7621 | 76.21% |
| CYP2C8 inhibition | - | 0.9686 | 96.86% |
| CYP inhibitory promiscuity | - | 0.9411 | 94.11% |
| UGT catelyzed | - | 0.5841 | 58.41% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6781 | 67.81% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.6380 | 63.80% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7827 | 78.27% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7346 | 73.46% |
| Acute Oral Toxicity (c) | III | 0.5909 | 59.09% |
| Estrogen receptor binding | - | 0.7428 | 74.28% |
| Androgen receptor binding | - | 0.6997 | 69.97% |
| Thyroid receptor binding | - | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | - | 0.7362 | 73.62% |
| Aromatase binding | - | 0.5692 | 56.92% |
| PPAR gamma | - | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.9258 | 92.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8806 | 88.06% |
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 | 97.52% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.93% | 98.59% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.24% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.28% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.78% | 88.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.58% | 99.23% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.57% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 439706 |
| LOTUS | LTS0122044 |
| wikiData | Q27102734 |