4-hydroxy-3-(3-hydroxy-2,3,5,7-tetramethylcycloheptyl)-1H-pyridin-2-one
| Internal ID | 5a497516-4582-4cce-a91b-578f63eec0db |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | 4-hydroxy-3-(3-hydroxy-2,3,5,7-tetramethylcycloheptyl)-1H-pyridin-2-one |
| SMILES (Canonical) | CC1CC(C(C(C(C1)(C)O)C)C2=C(C=CNC2=O)O)C |
| SMILES (Isomeric) | CC1CC(C(C(C(C1)(C)O)C)C2=C(C=CNC2=O)O)C |
| InChI | InChI=1S/C16H25NO3/c1-9-7-10(2)13(11(3)16(4,20)8-9)14-12(18)5-6-17-15(14)19/h5-6,9-11,13,20H,7-8H2,1-4H3,(H2,17,18,19) |
| InChI Key | QLTWQIOYJXJUJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO3 |
| Molecular Weight | 279.37 g/mol |
| Exact Mass | 279.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | + | 0.6521 | 65.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7326 | 73.26% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9215 | 92.15% |
| P-glycoprotein inhibitior | - | 0.9319 | 93.19% |
| P-glycoprotein substrate | - | 0.6200 | 62.00% |
| CYP3A4 substrate | + | 0.5446 | 54.46% |
| CYP2C9 substrate | + | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.6772 | 67.72% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.6066 | 60.66% |
| CYP2C8 inhibition | - | 0.9087 | 90.87% |
| CYP inhibitory promiscuity | - | 0.8317 | 83.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6500 | 65.00% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | - | 0.5404 | 54.04% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6536 | 65.36% |
| Acute Oral Toxicity (c) | III | 0.5510 | 55.10% |
| Estrogen receptor binding | - | 0.5716 | 57.16% |
| Androgen receptor binding | + | 0.5627 | 56.27% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | - | 0.4650 | 46.50% |
| Aromatase binding | + | 0.5388 | 53.88% |
| PPAR gamma | - | 0.6256 | 62.56% |
| Honey bee toxicity | - | 0.8774 | 87.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6231 | 62.31% |
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 | 97.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.21% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.58% | 93.40% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.72% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.48% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.13% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.95% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.93% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.83% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56657042 |
| LOTUS | LTS0073508 |
| wikiData | Q105223785 |