2-Phenylethyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
| Internal ID | be7774b7-219b-452b-8dd1-d693d8093807 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | 2-phenylethyl 5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15NO3/c15-12-7-6-11(14-12)13(16)17-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15) |
| InChI Key | VYNNRGPBBRKNNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15NO3 |
| Molecular Weight | 233.26 g/mol |
| Exact Mass | 233.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| SCHEMBL5908072 |
| DTXSID60975967 |
| VYNNRGPBBRKNNQ-UHFFFAOYSA-N |
| EINECS 262-292-8 |
| NS00055034 |
| 2-Phenylethyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6945 | 69.45% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8419 | 84.19% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | - | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | - | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8117 | 81.17% |
| CYP3A4 inhibition | - | 0.9554 | 95.54% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.6342 | 63.42% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.7490 | 74.90% |
| CYP2C8 inhibition | - | 0.6475 | 64.75% |
| CYP inhibitory promiscuity | - | 0.7642 | 76.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7374 | 73.74% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8313 | 83.13% |
| Skin irritation | - | 0.8096 | 80.96% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3751 | 37.51% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6681 | 66.81% |
| skin sensitisation | - | 0.9318 | 93.18% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8897 | 88.97% |
| Acute Oral Toxicity (c) | III | 0.6856 | 68.56% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5849 | 58.49% |
| Thyroid receptor binding | - | 0.8237 | 82.37% |
| Glucocorticoid receptor binding | - | 0.6471 | 64.71% |
| Aromatase binding | - | 0.6616 | 66.16% |
| PPAR gamma | - | 0.5377 | 53.77% |
| Honey bee toxicity | - | 0.8914 | 89.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6395 | 63.95% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.08% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.85% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.28% | 90.65% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.31% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.27% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.20% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.95% | 99.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.57% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 108475 |
| LOTUS | LTS0192864 |
| wikiData | Q82960699 |