(5S)-5-hydroxy-1-(4-hydroxyphenyl)pyrrolidin-2-one
| Internal ID | 2ab510bb-7d72-4322-8943-81970f7d8ceb |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | (5S)-5-hydroxy-1-(4-hydroxyphenyl)pyrrolidin-2-one |
| SMILES (Canonical) | C1CC(=O)N(C1O)C2=CC=C(C=C2)O |
| SMILES (Isomeric) | C1CC(=O)N([C@H]1O)C2=CC=C(C=C2)O |
| InChI | InChI=1S/C10H11NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-4,9,12-13H,5-6H2/t9-/m0/s1 |
| InChI Key | XFEDBAPBLDLPFC-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11NO3 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.9286 | 92.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | - | 0.8160 | 81.60% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9296 | 92.96% |
| CYP3A4 substrate | - | 0.5945 | 59.45% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.8149 | 81.49% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | - | 0.7731 | 77.31% |
| CYP2C8 inhibition | - | 0.6820 | 68.20% |
| CYP inhibitory promiscuity | - | 0.7918 | 79.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5419 | 54.19% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.9883 | 98.83% |
| Skin irritation | - | 0.7212 | 72.12% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.7491 | 74.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8977 | 89.77% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7658 | 76.58% |
| skin sensitisation | - | 0.8848 | 88.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7951 | 79.51% |
| Nephrotoxicity | + | 0.6629 | 66.29% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | - | 0.6439 | 64.39% |
| Androgen receptor binding | + | 0.7733 | 77.33% |
| Thyroid receptor binding | - | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | - | 0.6793 | 67.93% |
| Aromatase binding | - | 0.7255 | 72.55% |
| PPAR gamma | + | 0.7052 | 70.52% |
| Honey bee toxicity | - | 0.9596 | 95.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6896 | 68.96% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.65% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.72% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 80.43% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.06% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163048354 |
| LOTUS | LTS0242157 |
| wikiData | Q105326958 |