Methyl 2,12-dimethyltetradecanoate
| Internal ID | a3b2b25c-b760-4993-856f-6c3de5c202c4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2,12-dimethyltetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H34O2/c1-5-15(2)13-11-9-7-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3 |
| InChI Key | WKXTUYWETYBSEX-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 | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7680 | 76.80% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4592 | 45.92% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9521 | 95.21% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7726 | 77.26% |
| P-glycoprotein substrate | - | 0.8389 | 83.89% |
| CYP3A4 substrate | - | 0.5549 | 55.49% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9849 | 98.49% |
| CYP2C9 inhibition | - | 0.8903 | 89.03% |
| CYP2C19 inhibition | - | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.6793 | 67.93% |
| CYP2C8 inhibition | - | 0.9520 | 95.20% |
| CYP inhibitory promiscuity | - | 0.8914 | 89.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6801 | 68.01% |
| Eye corrosion | + | 0.9560 | 95.60% |
| Eye irritation | + | 0.8615 | 86.15% |
| Skin irritation | + | 0.5437 | 54.37% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4465 | 44.65% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6532 | 65.32% |
| skin sensitisation | + | 0.7599 | 75.99% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5766 | 57.66% |
| Acute Oral Toxicity (c) | III | 0.8652 | 86.52% |
| Estrogen receptor binding | + | 0.5361 | 53.61% |
| Androgen receptor binding | - | 0.5949 | 59.49% |
| Thyroid receptor binding | + | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | - | 0.5784 | 57.84% |
| Aromatase binding | - | 0.6666 | 66.66% |
| PPAR gamma | - | 0.5512 | 55.12% |
| Honey bee toxicity | - | 0.9707 | 97.07% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6038 | 60.38% |
| Fish aquatic toxicity | + | 0.9529 | 95.29% |
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 | 96.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.14% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.96% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.69% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.97% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.42% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.40% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584971 |
| LOTUS | LTS0166379 |
| wikiData | Q77379469 |