4-[2-Hydroxy-2-(4-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]piperidine-2,6-dione
| Internal ID | f7ed927b-1219-468d-b571-84409a5f93e1 |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Piperidinones > Piperidinediones |
| IUPAC Name | 4-[2-hydroxy-2-(4-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23NO5/c1-7-3-10(15(21)8(2)14(7)20)11(17)4-9-5-12(18)16-13(19)6-9/h7-11,14,17,20H,3-6H2,1-2H3,(H,16,18,19) |
| InChI Key | JZQFWTNEUBVJCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H23NO5 |
| Molecular Weight | 297.35 g/mol |
| Exact Mass | 297.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| DTXSID001132612 |
| 4-[2-Hydroxy-2-(4-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]-2,6-piperidinedione |
![2D Structure of 4-[2-Hydroxy-2-(4-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-2-hydroxy-2-4-hydroxy-35-dimethyl-2-oxocyclohexylethylpiperidine-26-dione.jpg "2D Structure of 4-[2-Hydroxy-2-(4-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | - | 0.7136 | 71.36% |
| Blood Brain Barrier | + | 0.5080 | 50.80% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7938 | 79.38% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | - | 0.8800 | 88.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.9133 | 91.33% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | - | 0.9382 | 93.82% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9529 | 95.29% |
| CYP2C8 inhibition | - | 0.9458 | 94.58% |
| CYP inhibitory promiscuity | - | 0.9635 | 96.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6871 | 68.71% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.9370 | 93.70% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7238 | 72.38% |
| Acute Oral Toxicity (c) | I | 0.8338 | 83.38% |
| Estrogen receptor binding | + | 0.8448 | 84.48% |
| Androgen receptor binding | + | 0.7757 | 77.57% |
| Thyroid receptor binding | + | 0.7373 | 73.73% |
| Glucocorticoid receptor binding | + | 0.6529 | 65.29% |
| Aromatase binding | - | 0.7053 | 70.53% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.7241 | 72.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5122 | 51.22% |
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 | 97.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.51% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.83% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.57% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.42% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101282618 |
| LOTUS | LTS0103002 |
| wikiData | Q104170031 |