Methyl 4,13-dimethyltetradecanoate
| Internal ID | bda5485f-8546-4c13-bd96-b42c148b2cfc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4,13-dimethyltetradecanoate |
| SMILES (Canonical) | CC(C)CCCCCCCCC(C)CCC(=O)OC |
| SMILES (Isomeric) | CC(C)CCCCCCCCC(C)CCC(=O)OC |
| InChI | InChI=1S/C17H34O2/c1-15(2)11-9-7-5-6-8-10-12-16(3)13-14-17(18)19-4/h15-16H,5-14H2,1-4H3 |
| InChI Key | NLBCZTYHRWQXGP-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 | 6.90 |
| 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 | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8038 | 80.38% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6062 | 60.62% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9610 | 96.10% |
| OATP1B3 inhibitior | + | 0.8992 | 89.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7140 | 71.40% |
| P-glycoprotein inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein substrate | - | 0.8133 | 81.33% |
| CYP3A4 substrate | - | 0.5589 | 55.89% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9829 | 98.29% |
| CYP2C9 inhibition | - | 0.9091 | 90.91% |
| CYP2C19 inhibition | - | 0.9405 | 94.05% |
| CYP2D6 inhibition | - | 0.9664 | 96.64% |
| CYP1A2 inhibition | - | 0.7965 | 79.65% |
| CYP2C8 inhibition | - | 0.9764 | 97.64% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.7062 | 70.62% |
| Eye corrosion | + | 0.9673 | 96.73% |
| Eye irritation | + | 0.9030 | 90.30% |
| Skin irritation | - | 0.5938 | 59.38% |
| Skin corrosion | - | 0.9966 | 99.66% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4288 | 42.88% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6407 | 64.07% |
| skin sensitisation | + | 0.6873 | 68.73% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9467 | 94.67% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | III | 0.8883 | 88.83% |
| Estrogen receptor binding | - | 0.7210 | 72.10% |
| Androgen receptor binding | - | 0.8412 | 84.12% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | - | 0.8343 | 83.43% |
| Aromatase binding | - | 0.7758 | 77.58% |
| PPAR gamma | - | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.9537 | 95.37% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| Fish aquatic toxicity | + | 0.8880 | 88.80% |
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 | 96.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.70% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.80% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.39% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.16% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.06% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.40% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.31% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.18% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.05% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.85% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.50% | 97.21% |
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 | 139585366 |
| LOTUS | LTS0045745 |
| wikiData | Q77421025 |