3-[(1R,2S,4R,6S)-2-Ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one
| Internal ID | 4f247d0f-8cd7-4d70-bec5-6b08814fe96e |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | 3-(2-ethenyl-4,6-dimethylcyclohexyl)-1,4-dihydroxypyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3 |
| InChI Key | OQJADHLOEAOIGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO3 |
| Molecular Weight | 263.33 g/mol |
| Exact Mass | 263.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| OQJADHLOEAOIGC-UHFFFAOYSA- |
| 149196-98-5 |
| BS-1283 |
| 3-[(1R,2S,4R,6S)-2-ETHENYL-4,6-DIMETHYLCYCLOHEXYL]-1,4-DIHYDROXYPYRIDIN-2-ONE |
| InChI=1/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3 |
![2D Structure of 3-[(1R,2S,4R,6S)-2-Ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/oqjadhloeaoigc-uhfffaoysa-.jpg "2D Structure of 3-[(1R,2S,4R,6S)-2-Ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | + | 0.7257 | 72.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6390 | 63.90% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein substrate | - | 0.8534 | 85.34% |
| CYP3A4 substrate | + | 0.5100 | 51.00% |
| CYP2C9 substrate | + | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7107 | 71.07% |
| CYP2C9 inhibition | - | 0.6332 | 63.32% |
| CYP2C19 inhibition | - | 0.6022 | 60.22% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | - | 0.5783 | 57.83% |
| CYP2C8 inhibition | - | 0.8979 | 89.79% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.4856 | 48.56% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9258 | 92.58% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6173 | 61.73% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7960 | 79.60% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6928 | 69.28% |
| Nephrotoxicity | + | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | III | 0.6300 | 63.00% |
| Estrogen receptor binding | - | 0.7062 | 70.62% |
| Androgen receptor binding | + | 0.6866 | 68.66% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.6197 | 61.97% |
| Aromatase binding | - | 0.5543 | 55.43% |
| PPAR gamma | - | 0.6278 | 62.78% |
| Honey bee toxicity | - | 0.8387 | 83.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.36% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.45% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.47% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.43% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54706062 |
| LOTUS | LTS0041068 |
| wikiData | Q104193621 |