3-[2-[2-Hydroxy-3-methylphenyl-5-(hydroxymethyl)]-2-oxoethyl]glutarimide
| Internal ID | a17f42d1-f5d1-4aab-b43e-8236c1ab2d03 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-[2-[2-hydroxy-5-(hydroxymethyl)-3-methylphenyl]-2-oxoethyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17NO5/c1-8-2-10(7-17)3-11(15(8)21)12(18)4-9-5-13(19)16-14(20)6-9/h2-3,9,17,21H,4-7H2,1H3,(H,16,19,20) |
| InChI Key | TWNICLRZGUUHCS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17NO5 |
| Molecular Weight | 291.30 g/mol |
| Exact Mass | 291.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-Hydroxy-3-methylphenyl-5-(hydroxymethyl)]-2-oxoethyl]glutarimide](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-2-hydroxy-3-methylphenyl-5-hydroxymethyl-2-oxoethylglutarimide.jpg "2D Structure of 3-[2-[2-Hydroxy-3-methylphenyl-5-(hydroxymethyl)]-2-oxoethyl]glutarimide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | - | 0.6091 | 60.91% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8280 | 82.80% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8105 | 81.05% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6521 | 65.21% |
| P-glycoprotein inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein substrate | - | 0.7452 | 74.52% |
| CYP3A4 substrate | - | 0.5101 | 51.01% |
| CYP2C9 substrate | + | 0.8031 | 80.31% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.7360 | 73.60% |
| CYP2C9 inhibition | - | 0.7875 | 78.75% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.7699 | 76.99% |
| CYP2C8 inhibition | - | 0.7238 | 72.38% |
| CYP inhibitory promiscuity | - | 0.8639 | 86.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7913 | 79.13% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5914 | 59.14% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5228 | 52.28% |
| skin sensitisation | - | 0.9019 | 90.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8835 | 88.35% |
| Acute Oral Toxicity (c) | III | 0.6876 | 68.76% |
| Estrogen receptor binding | - | 0.6442 | 64.42% |
| Androgen receptor binding | - | 0.4875 | 48.75% |
| Thyroid receptor binding | - | 0.5572 | 55.72% |
| Glucocorticoid receptor binding | + | 0.5482 | 54.82% |
| Aromatase binding | - | 0.7348 | 73.48% |
| PPAR gamma | + | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.9531 | 95.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.7609 | 76.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.47% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.57% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.85% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.85% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.70% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.19% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.86% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139588714 |
| LOTUS | LTS0024766 |
| wikiData | Q104197889 |