2,3-dimethoxy-6-(10-methoxy-3,7,9,11,13-pentamethyltetradeca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one
| Internal ID | 52e9e254-a4ad-40b1-9c72-5e6523324365 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,3-dimethoxy-6-(10-methoxy-3,7,9,11,13-pentamethyltetradeca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO4/c1-18(2)16-21(5)26(31-8)22(6)17-20(4)13-11-12-19(3)14-15-24-23(7)25(30)27(32-9)28(29-24)33-10/h11,13-14,16-18,22,26H,12,15H2,1-10H3,(H,29,30) |
| InChI Key | LGFWBGQHTRCUEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H43NO4 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.31920885 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.5467 | 54.67% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6612 | 66.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | + | 0.9003 | 90.03% |
| P-glycoprotein substrate | - | 0.6054 | 60.54% |
| CYP3A4 substrate | + | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.7315 | 73.15% |
| CYP2C9 inhibition | - | 0.7838 | 78.38% |
| CYP2C19 inhibition | - | 0.5583 | 55.83% |
| CYP2D6 inhibition | - | 0.8556 | 85.56% |
| CYP1A2 inhibition | + | 0.5360 | 53.60% |
| CYP2C8 inhibition | - | 0.6183 | 61.83% |
| CYP inhibitory promiscuity | - | 0.5578 | 55.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7885 | 78.85% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8464 | 84.64% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6841 | 68.41% |
| Acute Oral Toxicity (c) | III | 0.6197 | 61.97% |
| Estrogen receptor binding | + | 0.8200 | 82.00% |
| Androgen receptor binding | + | 0.5402 | 54.02% |
| Thyroid receptor binding | + | 0.7232 | 72.32% |
| Glucocorticoid receptor binding | + | 0.7425 | 74.25% |
| Aromatase binding | + | 0.5828 | 58.28% |
| PPAR gamma | + | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.8057 | 80.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8074 | 80.74% |
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 | 98.88% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.42% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.29% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.88% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.96% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.73% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.46% | 92.98% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.83% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.19% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.26% | 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 | 162874449 |
| LOTUS | LTS0199788 |
| wikiData | Q105151331 |