methyl (E,7S)-7-methoxytetradec-4-enoate
| Internal ID | 751ce6f5-78ac-4343-a7cc-e0d50e9dd785 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (E,7S)-7-methoxytetradec-4-enoate |
| SMILES (Canonical) | CCCCCCCC(CC=CCCC(=O)OC)OC |
| SMILES (Isomeric) | CCCCCCC[C@@H](C/C=C/CCC(=O)OC)OC |
| InChI | InChI=1S/C16H30O3/c1-4-5-6-7-9-12-15(18-2)13-10-8-11-14-16(17)19-3/h8,10,15H,4-7,9,11-14H2,1-3H3/b10-8+/t15-/m0/s1 |
| InChI Key | KIQZCMAGKZPXBF-HQPKTYMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O3 |
| Molecular Weight | 270.41 g/mol |
| Exact Mass | 270.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8633 | 86.33% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5288 | 52.88% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6408 | 64.08% |
| P-glycoprotein inhibitior | - | 0.8667 | 86.67% |
| P-glycoprotein substrate | - | 0.8128 | 81.28% |
| CYP3A4 substrate | + | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.9532 | 95.32% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9270 | 92.70% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.6588 | 65.88% |
| CYP2C8 inhibition | - | 0.8667 | 86.67% |
| CYP inhibitory promiscuity | - | 0.7893 | 78.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6423 | 64.23% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | + | 0.6070 | 60.70% |
| Eye irritation | + | 0.6186 | 61.86% |
| Skin irritation | - | 0.7185 | 71.85% |
| Skin corrosion | - | 0.9954 | 99.54% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8359 | 83.59% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6914 | 69.14% |
| skin sensitisation | + | 0.6337 | 63.37% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5543 | 55.43% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | - | 0.5480 | 54.80% |
| Androgen receptor binding | - | 0.7679 | 76.79% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | - | 0.4743 | 47.43% |
| Aromatase binding | - | 0.6859 | 68.59% |
| PPAR gamma | + | 0.5456 | 54.56% |
| Honey bee toxicity | - | 0.9497 | 94.97% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8242 | 82.42% |
| Fish aquatic toxicity | + | 0.9476 | 94.76% |
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 | 98.26% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.73% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.25% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 90.11% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.15% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.74% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.33% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.19% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.12% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.98% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.80% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.73% | 92.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.70% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.75% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.28% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.18% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.89% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.80% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.92% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 58437049 |
| LOTUS | LTS0215075 |
| wikiData | Q105260026 |