4-hydroxy-6-(7-hydroxy-3,7-dimethylocta-2,5-dienyl)-3-methyl-5-propyl-1H-pyridin-2-one
| Internal ID | c40a931d-6086-47bd-87ed-f15337c48e90 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines |
| IUPAC Name | 4-hydroxy-6-(7-hydroxy-3,7-dimethylocta-2,5-dienyl)-3-methyl-5-propyl-1H-pyridin-2-one |
| SMILES (Canonical) | CCCC1=C(NC(=O)C(=C1O)C)CC=C(C)CC=CC(C)(C)O |
| SMILES (Isomeric) | CCCC1=C(NC(=O)C(=C1O)C)CC=C(C)CC=CC(C)(C)O |
| InChI | InChI=1S/C19H29NO3/c1-6-8-15-16(20-18(22)14(3)17(15)21)11-10-13(2)9-7-12-19(4,5)23/h7,10,12,23H,6,8-9,11H2,1-5H3,(H2,20,21,22) |
| InChI Key | ZCSULNWARAXOGW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H29NO3 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7366 | 73.66% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7828 | 78.28% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.7679 | 76.79% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.7090 | 70.90% |
| P-glycoprotein substrate | - | 0.7760 | 77.60% |
| CYP3A4 substrate | + | 0.5722 | 57.22% |
| CYP2C9 substrate | + | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.6065 | 60.65% |
| CYP2C9 inhibition | - | 0.5075 | 50.75% |
| CYP2C19 inhibition | + | 0.5362 | 53.62% |
| CYP2D6 inhibition | - | 0.8405 | 84.05% |
| CYP1A2 inhibition | + | 0.5979 | 59.79% |
| CYP2C8 inhibition | - | 0.6827 | 68.27% |
| CYP inhibitory promiscuity | + | 0.6720 | 67.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8448 | 84.48% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7784 | 77.84% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6773 | 67.73% |
| Acute Oral Toxicity (c) | III | 0.5269 | 52.69% |
| Estrogen receptor binding | + | 0.6499 | 64.99% |
| Androgen receptor binding | - | 0.5670 | 56.70% |
| Thyroid receptor binding | + | 0.7337 | 73.37% |
| Glucocorticoid receptor binding | + | 0.5941 | 59.41% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.8344 | 83.44% |
| Honey bee toxicity | - | 0.9248 | 92.48% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9537 | 95.37% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.18% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.13% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 94.07% | 85.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.85% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.84% | 94.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.60% | 92.68% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.83% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.51% | 90.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.30% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.80% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162902953 |
| LOTUS | LTS0168100 |
| wikiData | Q104202294 |