Dimethyl 2-hex-1-enyl-3-methylbut-2-enedioate
| Internal ID | 18ea8439-d1ae-4c16-a18e-c4f59cbbe402 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | dimethyl 2-hex-1-enyl-3-methylbut-2-enedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O4/c1-5-6-7-8-9-11(13(15)17-4)10(2)12(14)16-3/h8-9H,5-7H2,1-4H3 |
| InChI Key | GOQLCVGOWFSGPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.8765 | 87.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6073 | 60.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8003 | 80.03% |
| P-glycoprotein inhibitior | - | 0.7974 | 79.74% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | - | 0.5396 | 53.96% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8401 | 84.01% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | - | 0.8689 | 86.89% |
| CYP inhibitory promiscuity | - | 0.7844 | 78.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5023 | 50.23% |
| Carcinogenicity (trinary) | Non-required | 0.6782 | 67.82% |
| Eye corrosion | - | 0.6681 | 66.81% |
| Eye irritation | + | 0.6965 | 69.65% |
| Skin irritation | - | 0.5653 | 56.53% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7076 | 70.76% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | + | 0.4869 | 48.69% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8128 | 81.28% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | - | 0.7226 | 72.26% |
| Androgen receptor binding | - | 0.7967 | 79.67% |
| Thyroid receptor binding | - | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | - | 0.5769 | 57.69% |
| Aromatase binding | - | 0.5967 | 59.67% |
| PPAR gamma | - | 0.6889 | 68.89% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 94.97% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 91.01% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.75% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.04% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.40% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.91% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.55% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.26% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162948065 |
| LOTUS | LTS0018492 |
| wikiData | Q105014402 |