(5R)-5-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-imino-1-methylimidazolidin-4-one
| Internal ID | 6ddd34d4-4535-4a26-b533-1a430b4f07de |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (5R)-5-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-imino-1-methylimidazolidin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13N3O4/c1-14-10(12)13-9(16)11(14,17)6-3-4-7(15)8(5-6)18-2/h3-5,15,17H,1-2H3,(H2,12,13,16)/t11-/m1/s1 |
| InChI Key | JJVLKYNZRQLPMN-LLVKDONJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H13N3O4 |
| Molecular Weight | 251.24 g/mol |
| Exact Mass | 251.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6269 | 62.69% |
| Caco-2 | - | 0.5394 | 53.94% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6763 | 67.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9314 | 93.14% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.8159 | 81.59% |
| CYP3A4 substrate | - | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7732 | 77.32% |
| CYP3A4 inhibition | - | 0.9048 | 90.48% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8262 | 82.62% |
| CYP2D6 inhibition | - | 0.8591 | 85.91% |
| CYP1A2 inhibition | - | 0.6616 | 66.16% |
| CYP2C8 inhibition | - | 0.7663 | 76.63% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6413 | 64.13% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.7378 | 73.78% |
| Skin irritation | - | 0.7743 | 77.43% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8272 | 82.72% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6064 | 60.64% |
| Acute Oral Toxicity (c) | III | 0.6417 | 64.17% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | + | 0.5380 | 53.80% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.6243 | 62.43% |
| Aromatase binding | + | 0.6116 | 61.16% |
| PPAR gamma | - | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.9363 | 93.63% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4841 | 48.41% |
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 | 95.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.33% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.92% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.36% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.94% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.89% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.18% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.38% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162968698 |
| LOTUS | LTS0024289 |
| wikiData | Q105129978 |