Methyl 2-((3S,6R)-4,6-Diethyl-6-((2S)-2-Methylhexyl)-3H-1,2-Dioxin-3-Yl)Acetate
| Internal ID | 1a1d16dd-b4d0-4829-b66b-c39d226a75ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3/t14-,16-,18+/m0/s1 |
| InChI Key | NADAFJAMWAJIRR-QILLFSRXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.8944 | 89.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5759 | 57.59% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7783 | 77.83% |
| P-glycoprotein inhibitior | - | 0.6167 | 61.67% |
| P-glycoprotein substrate | + | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.5672 | 56.72% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| 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 | - | 0.7982 | 79.82% |
| 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 | - | 0.8643 | 86.43% |
| Skin irritation | - | 0.6693 | 66.93% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7870 | 78.70% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5505 | 55.05% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.4701 | 47.01% |
| Estrogen receptor binding | + | 0.7220 | 72.20% |
| Androgen receptor binding | - | 0.5344 | 53.44% |
| Thyroid receptor binding | + | 0.7143 | 71.43% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | - | 0.5109 | 51.09% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.21% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.62% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.51% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.26% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.09% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.24% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.48% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.43% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.07% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.01% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21583534 |
| LOTUS | LTS0241512 |
| wikiData | Q105176179 |