3-(2-Ethenyl-2,4,6-trimethylcyclohexyl)-1,4-dihydroxypyridin-2-one
| Internal ID | f9843f1d-30a6-420e-a345-4989a40d919b |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | 3-(2-ethenyl-2,4,6-trimethylcyclohexyl)-1,4-dihydroxypyridin-2-one |
| SMILES (Canonical) | CC1CC(C(C(C1)(C)C=C)C2=C(C=CN(C2=O)O)O)C |
| SMILES (Isomeric) | CC1CC(C(C(C1)(C)C=C)C2=C(C=CN(C2=O)O)O)C |
| InChI | InChI=1S/C16H23NO3/c1-5-16(4)9-10(2)8-11(3)14(16)13-12(18)6-7-17(20)15(13)19/h5-7,10-11,14,18,20H,1,8-9H2,2-4H3 |
| InChI Key | RUYMPIIPQAXOTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.36 g/mol |
| Exact Mass | 277.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9636 | 96.36% |
| Caco-2 | + | 0.7533 | 75.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6259 | 62.59% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein substrate | - | 0.8047 | 80.47% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | + | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.7276 | 72.76% |
| CYP2C9 inhibition | - | 0.5967 | 59.67% |
| CYP2C19 inhibition | - | 0.5762 | 57.62% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.6289 | 62.89% |
| CYP2C8 inhibition | - | 0.8107 | 81.07% |
| CYP inhibitory promiscuity | + | 0.5052 | 50.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.4827 | 48.27% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5334 | 53.34% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5498 | 54.98% |
| skin sensitisation | - | 0.8023 | 80.23% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7553 | 75.53% |
| Nephrotoxicity | + | 0.5378 | 53.78% |
| Acute Oral Toxicity (c) | III | 0.5951 | 59.51% |
| Estrogen receptor binding | - | 0.5480 | 54.80% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | + | 0.5782 | 57.82% |
| Glucocorticoid receptor binding | + | 0.6379 | 63.79% |
| Aromatase binding | + | 0.5766 | 57.66% |
| PPAR gamma | - | 0.6002 | 60.02% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 | 95.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.85% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.59% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.84% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.84% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.94% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.39% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.87% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.76% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.40% | 96.12% |
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 | 54686057 |
| LOTUS | LTS0078846 |
| wikiData | Q104196965 |