methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate
| Internal ID | f9a7e492-571e-49c9-a6b7-4bf768154fa7 |
| 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-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10+/t15-,17-,19+/m0/s1 |
| InChI Key | SVIKESJVLMSASY-ZQUBWLBJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H32O4 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate |
![2D Structure of methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-3s6r-46-diethyl-6-e2r-2-ethylhex-3-enyl-3h-12-dioxin-3-ylacetate.jpg "2D Structure of methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.8213 | 82.13% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6765 | 67.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7577 | 75.77% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8343 | 83.43% |
| P-glycoprotein inhibitior | - | 0.5890 | 58.90% |
| P-glycoprotein substrate | - | 0.6431 | 64.31% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8532 | 85.32% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.6705 | 67.05% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.7654 | 76.54% |
| CYP2C8 inhibition | - | 0.6352 | 63.52% |
| CYP inhibitory promiscuity | - | 0.6573 | 65.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7513 | 75.13% |
| Carcinogenicity (trinary) | Non-required | 0.6514 | 65.14% |
| Eye corrosion | - | 0.9556 | 95.56% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | - | 0.7093 | 70.93% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8629 | 86.29% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6384 | 63.84% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6562 | 65.62% |
| Acute Oral Toxicity (c) | III | 0.5135 | 51.35% |
| Estrogen receptor binding | + | 0.7268 | 72.68% |
| Androgen receptor binding | - | 0.5185 | 51.85% |
| Thyroid receptor binding | + | 0.7022 | 70.22% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | - | 0.7139 | 71.39% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9553 | 95.53% |
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 | 97.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.12% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.33% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.18% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.70% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.64% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.52% | 80.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.59% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 118711420 |
| LOTUS | LTS0039192 |
| wikiData | Q105262056 |