2,3-dimethoxy-6-(10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one
| Internal ID | da60b818-689f-4b50-af56-32afe8b0747d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,3-dimethoxy-6-(10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO4/c1-10-19(4)24(29-7)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(28)25(30-8)26(27-22)31-9/h10-11,13-14,16,20,24H,12,15H2,1-9H3,(H,27,28) |
| InChI Key | PTKGTYKMTXCJOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO4 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5706 | 57.06% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5975 | 59.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9704 | 97.04% |
| P-glycoprotein inhibitior | + | 0.8868 | 88.68% |
| P-glycoprotein substrate | - | 0.6021 | 60.21% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.7838 | 78.38% |
| CYP2C9 inhibition | - | 0.8368 | 83.68% |
| CYP2C19 inhibition | - | 0.6008 | 60.08% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | + | 0.5216 | 52.16% |
| CYP2C8 inhibition | - | 0.6272 | 62.72% |
| CYP inhibitory promiscuity | - | 0.5423 | 54.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8953 | 89.53% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.5018 | 50.18% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7147 | 71.47% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.8235 | 82.35% |
| Androgen receptor binding | + | 0.5733 | 57.33% |
| Thyroid receptor binding | + | 0.7408 | 74.08% |
| Glucocorticoid receptor binding | + | 0.7457 | 74.57% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | + | 0.7308 | 73.08% |
| Honey bee toxicity | - | 0.8195 | 81.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7320 | 73.20% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.38% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.84% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.46% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.73% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.88% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.86% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.73% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.15% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.50% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.69% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162908224 |
| LOTUS | LTS0228456 |
| wikiData | Q105214691 |