6-methoxy-2-(10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl)-3-methyl-1H-pyridin-4-one
| Internal ID | 06750d80-8f7b-4700-a2ac-eb3f1495f7b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-methoxy-2-(10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl)-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO3/c1-9-19(4)25(29-8)20(5)15-18(3)12-10-11-17(2)13-14-22-21(6)23(27)16-24(26-22)28-7/h9-10,12-13,15-16,20,25H,11,14H2,1-8H3,(H,26,27) |
| InChI Key | WBZNFOMHJXUTGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H37NO3 |
| Molecular Weight | 399.60 g/mol |
| Exact Mass | 399.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6386 | 63.86% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7073 | 70.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9823 | 98.23% |
| P-glycoprotein inhibitior | + | 0.8820 | 88.20% |
| P-glycoprotein substrate | - | 0.6113 | 61.13% |
| CYP3A4 substrate | + | 0.6106 | 61.06% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.7917 | 79.17% |
| CYP2C9 inhibition | - | 0.7776 | 77.76% |
| CYP2C19 inhibition | - | 0.5349 | 53.49% |
| CYP2D6 inhibition | - | 0.8391 | 83.91% |
| CYP1A2 inhibition | + | 0.6634 | 66.34% |
| CYP2C8 inhibition | - | 0.5887 | 58.87% |
| CYP inhibitory promiscuity | - | 0.5295 | 52.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6331 | 63.31% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9179 | 91.79% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8243 | 82.43% |
| Acute Oral Toxicity (c) | III | 0.5772 | 57.72% |
| Estrogen receptor binding | + | 0.7324 | 73.24% |
| Androgen receptor binding | + | 0.5714 | 57.14% |
| Thyroid receptor binding | + | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | + | 0.6924 | 69.24% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8076 | 80.76% |
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 | 97.98% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.56% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.48% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.95% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.41% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.27% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.48% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.32% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815839 |
| LOTUS | LTS0171241 |
| wikiData | Q104200079 |