Methyl 2,13-dimethyltetradecanoate
| Internal ID | 470b87b4-3dfc-408b-937c-a9a258d78994 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2,13-dimethyltetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3 |
| InChI Key | SJXASLRQFJXDSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H34O2 |
| Molecular Weight | 270.50 g/mol |
| Exact Mass | 270.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7577 | 75.77% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6342 | 63.42% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.9741 | 97.41% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7415 | 74.15% |
| P-glycoprotein inhibitior | - | 0.8137 | 81.37% |
| P-glycoprotein substrate | - | 0.8670 | 86.70% |
| CYP3A4 substrate | - | 0.5571 | 55.71% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9892 | 98.92% |
| CYP2C9 inhibition | - | 0.8950 | 89.50% |
| CYP2C19 inhibition | - | 0.9389 | 93.89% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.8313 | 83.13% |
| CYP2C8 inhibition | - | 0.9801 | 98.01% |
| CYP inhibitory promiscuity | - | 0.9434 | 94.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6855 | 68.55% |
| Eye corrosion | + | 0.9600 | 96.00% |
| Eye irritation | + | 0.8291 | 82.91% |
| Skin irritation | + | 0.5167 | 51.67% |
| Skin corrosion | - | 0.9963 | 99.63% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4908 | 49.08% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6157 | 61.57% |
| skin sensitisation | + | 0.7631 | 76.31% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9747 | 97.47% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5595 | 55.95% |
| Acute Oral Toxicity (c) | III | 0.8646 | 86.46% |
| Estrogen receptor binding | - | 0.5985 | 59.85% |
| Androgen receptor binding | - | 0.6421 | 64.21% |
| Thyroid receptor binding | + | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | - | 0.7408 | 74.08% |
| Aromatase binding | - | 0.5739 | 57.39% |
| PPAR gamma | - | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.9638 | 96.38% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6638 | 66.38% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 | 96.60% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.03% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.70% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.80% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.15% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.28% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.14% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.73% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587874 |
| LOTUS | LTS0148483 |
| wikiData | Q105254608 |