1-(4-Hydroxyphenyl)-5-methoxypyrrolidin-2-one
| Internal ID | 903a6d37-9855-4504-b6f9-e587dd9350cc |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | 1-(4-hydroxyphenyl)-5-methoxypyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO3/c1-15-11-7-6-10(14)12(11)8-2-4-9(13)5-3-8/h2-5,11,13H,6-7H2,1H3 |
| InChI Key | IKGZCJYWFOXBEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13NO3 |
| Molecular Weight | 207.23 g/mol |
| Exact Mass | 207.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.8814 | 88.14% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6708 | 67.08% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8069 | 80.69% |
| P-glycoprotein inhibitior | - | 0.9684 | 96.84% |
| P-glycoprotein substrate | - | 0.8771 | 87.71% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.7382 | 73.82% |
| CYP2C9 inhibition | - | 0.7400 | 74.00% |
| CYP2C19 inhibition | - | 0.5915 | 59.15% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | + | 0.5607 | 56.07% |
| CYP2C8 inhibition | - | 0.5897 | 58.97% |
| CYP inhibitory promiscuity | - | 0.7007 | 70.07% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | + | 0.9506 | 95.06% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.8191 | 81.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7871 | 78.71% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.9061 | 90.61% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5936 | 59.36% |
| Acute Oral Toxicity (c) | III | 0.6923 | 69.23% |
| Estrogen receptor binding | + | 0.6444 | 64.44% |
| Androgen receptor binding | + | 0.6634 | 66.34% |
| Thyroid receptor binding | - | 0.6648 | 66.48% |
| Glucocorticoid receptor binding | - | 0.5761 | 57.61% |
| Aromatase binding | - | 0.6619 | 66.19% |
| PPAR gamma | + | 0.6822 | 68.22% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6038 | 60.38% |
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 | 95.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.04% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.46% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10488531 |
| LOTUS | LTS0125677 |
| wikiData | Q105114603 |