Ethyl 7-methoxytetradec-4-enoate
| Internal ID | 325b1c97-4137-46ab-b9ae-737a97afb94c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | ethyl 7-methoxytetradec-4-enoate |
| SMILES (Canonical) | CCCCCCCC(CC=CCCC(=O)OCC)OC |
| SMILES (Isomeric) | CCCCCCCC(CC=CCCC(=O)OCC)OC |
| InChI | InChI=1S/C17H32O3/c1-4-6-7-8-10-13-16(19-3)14-11-9-12-15-17(18)20-5-2/h9,11,16H,4-8,10,12-15H2,1-3H3 |
| InChI Key | MVDSKTZVRJAPQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H32O3 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8974 | 89.74% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5809 | 58.09% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6203 | 62.03% |
| P-glycoprotein inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein substrate | - | 0.9008 | 90.08% |
| CYP3A4 substrate | + | 0.5677 | 56.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.9260 | 92.60% |
| CYP2C9 inhibition | - | 0.9357 | 93.57% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.6670 | 66.70% |
| CYP2C8 inhibition | - | 0.8220 | 82.20% |
| CYP inhibitory promiscuity | - | 0.7424 | 74.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.6747 | 67.47% |
| Eye corrosion | - | 0.5769 | 57.69% |
| Eye irritation | + | 0.5888 | 58.88% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9959 | 99.59% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8427 | 84.27% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6539 | 65.39% |
| skin sensitisation | + | 0.5237 | 52.37% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5377 | 53.77% |
| Acute Oral Toxicity (c) | III | 0.6306 | 63.06% |
| Estrogen receptor binding | - | 0.6259 | 62.59% |
| Androgen receptor binding | - | 0.8573 | 85.73% |
| Thyroid receptor binding | + | 0.6391 | 63.91% |
| Glucocorticoid receptor binding | - | 0.4835 | 48.35% |
| Aromatase binding | - | 0.6916 | 69.16% |
| PPAR gamma | - | 0.6037 | 60.37% |
| Honey bee toxicity | - | 0.9244 | 92.44% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7918 | 79.18% |
| Fish aquatic toxicity | + | 0.9373 | 93.73% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.21% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 95.66% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.69% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.88% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.69% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.12% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.48% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.37% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.52% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.59% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.50% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.63% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.41% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.27% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.04% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.21% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.71% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.81% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.33% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.07% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.83% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.23% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065285 |
| LOTUS | LTS0087403 |
| wikiData | Q105172953 |