2,3-dimethoxy-6-(10-methoxy-3,5,7,9,11,13-hexamethyltetradeca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one
| Internal ID | a9107877-5588-41a1-9fdb-7a023eb5852e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,3-dimethoxy-6-(10-methoxy-3,5,7,9,11,13-hexamethyltetradeca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H45NO4/c1-18(2)14-22(6)27(32-9)23(7)17-21(5)16-20(4)15-19(3)12-13-25-24(8)26(31)28(33-10)29(30-25)34-11/h12,14,16-18,23,27H,13,15H2,1-11H3,(H,30,31) |
| InChI Key | OODBKZKEFQQUPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H45NO4 |
| Molecular Weight | 471.70 g/mol |
| Exact Mass | 471.33485892 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.73 |
| 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 | + | 0.5052 | 50.52% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6612 | 66.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9143 | 91.43% |
| P-glycoprotein inhibitior | + | 0.8628 | 86.28% |
| P-glycoprotein substrate | - | 0.5186 | 51.86% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| 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 | - | 0.6873 | 68.73% |
| 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 | - | 0.9494 | 94.94% |
| Skin irritation | - | 0.7885 | 78.85% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7795 | 77.95% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7330 | 73.30% |
| Acute Oral Toxicity (c) | III | 0.6197 | 61.97% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.6038 | 60.38% |
| Thyroid receptor binding | + | 0.6946 | 69.46% |
| Glucocorticoid receptor binding | + | 0.7700 | 77.00% |
| Aromatase binding | + | 0.5487 | 54.87% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.7921 | 79.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| 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 | 99.53% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.63% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.77% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.77% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.28% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.80% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.09% | 97.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.62% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.22% | 96.47% |
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 | 162892112 |
| LOTUS | LTS0060959 |
| wikiData | Q105195303 |