3-[(10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
| Internal ID | 308729ea-5454-43f9-8648-10c1fbd2a345 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-[(10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27NO4/c1-4-17(2)15-18(3)9-7-5-6-8-10-22(28)23-24(29)21(16-26-25(23)30)19-11-13-20(27)14-12-19/h5-17,27H,4H2,1-3H3,(H2,26,29,30)/t17-/m1/s1 |
| InChI Key | WCQOVQCOVLYQSA-QGZVFWFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H27NO4 |
| Molecular Weight | 405.50 g/mol |
| Exact Mass | 405.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[(10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-10r-810-dimethyldodeca-2468-tetraenoyl-4-hydroxy-5-4-hydroxyphenyl-1h-pyridin-2-one.jpg "2D Structure of 3-[(10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | - | 0.6352 | 63.52% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6024 | 60.24% |
| OATP2B1 inhibitior | - | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.7208 | 72.08% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.6329 | 63.29% |
| P-glycoprotein substrate | - | 0.6265 | 62.65% |
| CYP3A4 substrate | + | 0.5656 | 56.56% |
| CYP2C9 substrate | + | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.7100 | 71.00% |
| CYP2C9 inhibition | + | 0.5181 | 51.81% |
| CYP2C19 inhibition | + | 0.5822 | 58.22% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | + | 0.5712 | 57.12% |
| CYP2C8 inhibition | + | 0.4738 | 47.38% |
| CYP inhibitory promiscuity | + | 0.6110 | 61.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.8387 | 83.87% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7840 | 78.40% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5326 | 53.26% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.5561 | 55.61% |
| Estrogen receptor binding | + | 0.7289 | 72.89% |
| Androgen receptor binding | + | 0.8260 | 82.60% |
| Thyroid receptor binding | + | 0.5740 | 57.40% |
| Glucocorticoid receptor binding | + | 0.7430 | 74.30% |
| Aromatase binding | + | 0.5813 | 58.13% |
| PPAR gamma | + | 0.7890 | 78.90% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9534 | 95.34% |
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 | 98.10% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.75% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.94% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.86% | 97.79% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.77% | 95.64% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.25% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.03% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.44% | 97.28% |
| CHEMBL268 | P43235 | Cathepsin K | 88.04% | 96.85% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.33% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.30% | 93.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
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 | 162850845 |
| LOTUS | LTS0140130 |
| wikiData | Q105302021 |