methyl 2-(4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl)acetate
| Internal ID | 23cc13d4-91fa-44cc-891b-def6e8e0773a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl 2-(4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h12,14H,5-11H2,1-4H3 |
| InChI Key | GPYRVTKLZXIKRF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O4 |
| Molecular Weight | 284.39 g/mol |
| Exact Mass | 284.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.8290 | 82.90% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5759 | 57.59% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.7862 | 78.62% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7035 | 70.35% |
| P-glycoprotein inhibitior | - | 0.6480 | 64.80% |
| P-glycoprotein substrate | - | 0.5156 | 51.56% |
| CYP3A4 substrate | + | 0.5586 | 55.86% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.8011 | 80.11% |
| CYP2C9 inhibition | - | 0.8258 | 82.58% |
| CYP2C19 inhibition | - | 0.7167 | 71.67% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.7180 | 71.80% |
| CYP2C8 inhibition | - | 0.6522 | 65.22% |
| CYP inhibitory promiscuity | - | 0.7018 | 70.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.6714 | 67.14% |
| Skin irritation | - | 0.6693 | 66.93% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5806 | 58.06% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5887 | 58.87% |
| Acute Oral Toxicity (c) | III | 0.4701 | 47.01% |
| Estrogen receptor binding | + | 0.6021 | 60.21% |
| Androgen receptor binding | - | 0.5518 | 55.18% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | - | 0.7611 | 76.11% |
| PPAR gamma | - | 0.5318 | 53.18% |
| Honey bee toxicity | - | 0.9507 | 95.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6296 | 62.96% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.20% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.78% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.19% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.79% | 98.03% |
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 | 72820176 |
| LOTUS | LTS0003200 |
| wikiData | Q105015240 |