methyl (114C)hexadecanoate
| Internal ID | 61137be5-51e7-4a03-b293-708237d8e26d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (114C)hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC[14C](=O)OC |
| InChI | InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i17+2 |
| InChI Key | FLIACVVOZYBSBS-GZXVCZRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H34O2 |
| Molecular Weight | 272.44 g/mol |
| Exact Mass | 272.25912231 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8803 | 88.03% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4276 | 42.76% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5804 | 58.04% |
| P-glycoprotein inhibitior | - | 0.8550 | 85.50% |
| P-glycoprotein substrate | - | 0.8887 | 88.87% |
| CYP3A4 substrate | - | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.9773 | 97.73% |
| CYP2C9 inhibition | - | 0.9329 | 93.29% |
| CYP2C19 inhibition | - | 0.9524 | 95.24% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.5548 | 55.48% |
| CYP2C8 inhibition | - | 0.8454 | 84.54% |
| CYP inhibitory promiscuity | - | 0.9176 | 91.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7269 | 72.69% |
| Eye corrosion | + | 0.9804 | 98.04% |
| Eye irritation | + | 0.9870 | 98.70% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9882 | 98.82% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4084 | 40.84% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | + | 0.7312 | 73.12% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7424 | 74.24% |
| Acute Oral Toxicity (c) | III | 0.8589 | 85.89% |
| Estrogen receptor binding | - | 0.9334 | 93.34% |
| Androgen receptor binding | - | 0.8596 | 85.96% |
| Thyroid receptor binding | - | 0.6007 | 60.07% |
| Glucocorticoid receptor binding | - | 0.8730 | 87.30% |
| Aromatase binding | - | 0.8982 | 89.82% |
| PPAR gamma | - | 0.5189 | 51.89% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7537 | 75.37% |
| Fish aquatic toxicity | + | 0.9081 | 90.81% |
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 | 96.26% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.65% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.03% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.91% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.28% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.02% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.93% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.83% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.83% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.57% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.33% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.66% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.28% | 95.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.42% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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