2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-1H-pyridin-4-one
| Internal ID | 8e883287-91c6-4ff1-bab0-2b81adab7d01 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-1H-pyridin-4-one |
| SMILES (Canonical) | CCCC1=C(NC(=C(C1=O)C)O)CC=C(C)CC=CC(C)C |
| SMILES (Isomeric) | CCCC1=C(NC(=C(C1=O)C)O)C/C=C(\C)/C/C=C/C(C)C |
| InChI | InChI=1S/C19H29NO2/c1-6-8-16-17(20-19(22)15(5)18(16)21)12-11-14(4)10-7-9-13(2)3/h7,9,11,13H,6,8,10,12H2,1-5H3,(H2,20,21,22)/b9-7+,14-11+ |
| InChI Key | HVAVEUHAOCVIPN-DTCTWCMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H29NO2 |
| Molecular Weight | 303.40 g/mol |
| Exact Mass | 303.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-1H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2e5e-37-dimethylocta-25-dienyl-6-hydroxy-5-methyl-3-propyl-1h-pyridin-4-one.jpg "2D Structure of 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-1H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8290 | 82.90% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7818 | 78.18% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8176 | 81.76% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein inhibitior | - | 0.6832 | 68.32% |
| P-glycoprotein substrate | - | 0.7409 | 74.09% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | + | 0.5614 | 56.14% |
| CYP2C9 inhibition | - | 0.5411 | 54.11% |
| CYP2C19 inhibition | + | 0.5356 | 53.56% |
| CYP2D6 inhibition | - | 0.8462 | 84.62% |
| CYP1A2 inhibition | + | 0.6961 | 69.61% |
| CYP2C8 inhibition | - | 0.8151 | 81.51% |
| CYP inhibitory promiscuity | + | 0.5777 | 57.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8831 | 88.31% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7077 | 70.77% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7906 | 79.06% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.5900 | 59.00% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5604 | 56.04% |
| Thyroid receptor binding | + | 0.7200 | 72.00% |
| Glucocorticoid receptor binding | + | 0.6443 | 64.43% |
| Aromatase binding | - | 0.5750 | 57.50% |
| PPAR gamma | + | 0.8454 | 84.54% |
| Honey bee toxicity | - | 0.9241 | 92.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9428 | 94.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.27% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.62% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.59% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.38% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.53% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.27% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.96% | 92.68% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.70% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.26% | 90.08% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.70% | 85.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.19% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.05% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 38988283 |
| LOTUS | LTS0071385 |
| wikiData | Q77504815 |