Ethyl 2-decenoate, (2E)-
| Internal ID | 9771dc6b-3bbd-43b2-bca6-a78c7c43e32e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | ethyl (E)-dec-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+ |
| InChI Key | GNJARWZWODMTDR-ZHACJKMWSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.30 g/mol |
| Exact Mass | 198.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 7367-88-6 |
| 2-Decenoic acid, ethyl ester, (2E)- |
| Ethyl (E)-2-decenoate |
| Ethyl 2-decenoate, (2E)- |
| FEMA No. 3641 |
| 2-Decenoic acid, ethyl ester, (E)- |
| Ethyl 2-decenoate, (E)- |
| EINECS 230-918-9 |
| B2K05S6L5Q |
| ETHYL 2-(E)-DECENOATE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9650 | 96.50% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4365 | 43.65% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5807 | 58.07% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.9782 | 97.82% |
| CYP3A4 substrate | - | 0.5358 | 53.58% |
| CYP2C9 substrate | + | 0.6104 | 61.04% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.9634 | 96.34% |
| CYP2C9 inhibition | - | 0.9184 | 91.84% |
| CYP2C19 inhibition | - | 0.9281 | 92.81% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | + | 0.5403 | 54.03% |
| CYP2C8 inhibition | - | 0.8224 | 82.24% |
| CYP inhibitory promiscuity | - | 0.7066 | 70.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | + | 0.9521 | 95.21% |
| Eye irritation | + | 0.9713 | 97.13% |
| Skin irritation | + | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9932 | 99.32% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4333 | 43.33% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5038 | 50.38% |
| skin sensitisation | + | 0.9115 | 91.15% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5701 | 57.01% |
| Acute Oral Toxicity (c) | III | 0.8220 | 82.20% |
| Estrogen receptor binding | - | 0.6646 | 66.46% |
| Androgen receptor binding | - | 0.7255 | 72.55% |
| Thyroid receptor binding | - | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | + | 0.6401 | 64.01% |
| Aromatase binding | - | 0.8207 | 82.07% |
| PPAR gamma | - | 0.5852 | 58.52% |
| Honey bee toxicity | - | 0.9824 | 98.24% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8975 | 89.75% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 96.03% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.58% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.46% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.55% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.63% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.53% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.70% | 86.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.55% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.06% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.26% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.19% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.98% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.01% | 97.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.43% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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