Methyl 4,8-dimethylundecanoate
| Internal ID | 107a19fb-5c79-4878-bd8f-da1ac9e97af6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4,8-dimethylundecanoate |
| SMILES (Canonical) | CCCC(C)CCCC(C)CCC(=O)OC |
| SMILES (Isomeric) | CCCC(C)CCCC(C)CCC(=O)OC |
| InChI | InChI=1S/C14H28O2/c1-5-7-12(2)8-6-9-13(3)10-11-14(15)16-4/h12-13H,5-11H2,1-4H3 |
| InChI Key | QLXCWEGEEQYBBE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H28O2 |
| Molecular Weight | 228.37 g/mol |
| Exact Mass | 228.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| methyl 4,8-dimethylundecanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8127 | 81.27% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.4270 | 42.70% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6309 | 63.09% |
| P-glycoprotein inhibitior | - | 0.8833 | 88.33% |
| P-glycoprotein substrate | - | 0.8097 | 80.97% |
| CYP3A4 substrate | - | 0.6069 | 60.69% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9742 | 97.42% |
| CYP2C9 inhibition | - | 0.9103 | 91.03% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.6243 | 62.43% |
| CYP2C8 inhibition | - | 0.9804 | 98.04% |
| CYP inhibitory promiscuity | - | 0.9131 | 91.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7112 | 71.12% |
| Eye corrosion | + | 0.9618 | 96.18% |
| Eye irritation | + | 0.8715 | 87.15% |
| Skin irritation | - | 0.6098 | 60.98% |
| Skin corrosion | - | 0.9893 | 98.93% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6131 | 61.31% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6440 | 64.40% |
| skin sensitisation | + | 0.6102 | 61.02% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5160 | 51.60% |
| Acute Oral Toxicity (c) | III | 0.9049 | 90.49% |
| Estrogen receptor binding | - | 0.8667 | 86.67% |
| Androgen receptor binding | - | 0.8880 | 88.80% |
| Thyroid receptor binding | - | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | - | 0.7800 | 78.00% |
| Aromatase binding | - | 0.8112 | 81.12% |
| PPAR gamma | - | 0.7443 | 74.43% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9019 | 90.19% |
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 | 97.22% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.48% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.04% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.79% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.46% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.33% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.38% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.09% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.82% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.70% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.52% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.36% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129725283 |
| LOTUS | LTS0077650 |
| wikiData | Q105223833 |