1,3,7-Trimethyl-5-hydroxyisourate
| Internal ID | a85ea760-b9b2-4b59-bd3e-3e19fb14a660 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines |
| IUPAC Name | 5-hydroxy-1,3,7-trimethylpurine-2,6,8-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10N4O4/c1-10-4-8(16,12(3)6(14)9-4)5(13)11(2)7(10)15/h16H,1-3H3 |
| InChI Key | XNXQVRHXDIDGDT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10N4O4 |
| Molecular Weight | 226.19 g/mol |
| Exact Mass | 226.07020481 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 1,3,7-trimethyl-5-hydroxyisouric acid |
| CHEBI:90885 |
| C21144 |
| Q27162859 |
| 5-hydroxy-1,3,7-trimethyl-5,7-dihydro-1H-purine-2,6,8(3H)-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8834 | 88.34% |
| Caco-2 | - | 0.5672 | 56.72% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5000 | 50.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9499 | 94.99% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9587 | 95.87% |
| P-glycoprotein inhibitior | - | 0.9357 | 93.57% |
| P-glycoprotein substrate | - | 0.9170 | 91.70% |
| CYP3A4 substrate | - | 0.5097 | 50.97% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8211 | 82.11% |
| CYP3A4 inhibition | - | 0.9677 | 96.77% |
| CYP2C9 inhibition | - | 0.8953 | 89.53% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | - | 0.9898 | 98.98% |
| CYP inhibitory promiscuity | - | 0.9933 | 99.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6774 | 67.74% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7926 | 79.26% |
| skin sensitisation | - | 0.8791 | 87.91% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5068 | 50.68% |
| Acute Oral Toxicity (c) | III | 0.6446 | 64.46% |
| Estrogen receptor binding | - | 0.5188 | 51.88% |
| Androgen receptor binding | - | 0.6002 | 60.02% |
| Thyroid receptor binding | - | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | - | 0.5857 | 58.57% |
| Aromatase binding | + | 0.5597 | 55.97% |
| PPAR gamma | - | 0.8124 | 81.24% |
| Honey bee toxicity | - | 0.9515 | 95.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.9094 | 90.94% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.51% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.08% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 118796883 |
| LOTUS | LTS0019490 |
| wikiData | Q27162859 |