methyl 2-(4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl)acetate
| Internal ID | 17beb3dc-18f8-4b24-aa4f-01da89fc9226 |
| 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-hexyl-3H-1,2-dioxin-3-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h13,15H,5-12H2,1-4H3 |
| InChI Key | DVGHMGSERXEMNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H30O4 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.8639 | 86.39% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5759 | 57.59% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8047 | 80.47% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6210 | 62.10% |
| P-glycoprotein inhibitior | - | 0.6361 | 63.61% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| 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 | - | 0.6223 | 62.23% |
| 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 | - | 0.8238 | 82.38% |
| Skin irritation | - | 0.6693 | 66.93% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7848 | 78.48% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5931 | 59.31% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5904 | 59.04% |
| Acute Oral Toxicity (c) | III | 0.4701 | 47.01% |
| Estrogen receptor binding | + | 0.6715 | 67.15% |
| Androgen receptor binding | - | 0.5321 | 53.21% |
| Thyroid receptor binding | + | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | - | 0.6441 | 64.41% |
| PPAR gamma | - | 0.5233 | 52.33% |
| Honey bee toxicity | - | 0.9509 | 95.09% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8257 | 82.57% |
| 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 | 96.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.51% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.76% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.49% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.92% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.75% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.95% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.19% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85424451 |
| LOTUS | LTS0152337 |
| wikiData | Q104990083 |