(2S)-2,13-dimethyltetradecanoic acid
| Internal ID | 7b322aec-085b-4547-978b-b5917bcafff2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2S)-2,13-dimethyltetradecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H32O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t15-/m0/s1 |
| InChI Key | UJWBGLSRPBFGDV-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H32O2 |
| Molecular Weight | 256.42 g/mol |
| Exact Mass | 256.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.6581 | 65.81% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6507 | 65.07% |
| OATP2B1 inhibitior | - | 0.8445 | 84.45% |
| OATP1B1 inhibitior | + | 0.9666 | 96.66% |
| OATP1B3 inhibitior | + | 0.8477 | 84.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7779 | 77.79% |
| P-glycoprotein inhibitior | - | 0.9014 | 90.14% |
| P-glycoprotein substrate | - | 0.9437 | 94.37% |
| CYP3A4 substrate | - | 0.6973 | 69.73% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9683 | 96.83% |
| CYP2C9 inhibition | - | 0.8065 | 80.65% |
| CYP2C19 inhibition | - | 0.9448 | 94.48% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.6482 | 64.82% |
| CYP2C8 inhibition | - | 0.9946 | 99.46% |
| CYP inhibitory promiscuity | - | 0.9573 | 95.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6315 | 63.15% |
| Carcinogenicity (trinary) | Non-required | 0.6992 | 69.92% |
| Eye corrosion | + | 0.9640 | 96.40% |
| Eye irritation | + | 0.8362 | 83.62% |
| Skin irritation | - | 0.7083 | 70.83% |
| Skin corrosion | - | 0.9885 | 98.85% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6466 | 64.66% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8829 | 88.29% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6262 | 62.62% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | III | 0.7243 | 72.43% |
| Estrogen receptor binding | - | 0.7435 | 74.35% |
| Androgen receptor binding | - | 0.7853 | 78.53% |
| Thyroid receptor binding | + | 0.5711 | 57.11% |
| Glucocorticoid receptor binding | - | 0.7225 | 72.25% |
| Aromatase binding | - | 0.7266 | 72.66% |
| PPAR gamma | - | 0.5244 | 52.44% |
| Honey bee toxicity | - | 0.9889 | 98.89% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7676 | 76.76% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 | 94.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.15% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.54% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.42% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.17% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.44% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.25% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.55% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.22% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.13% | 96.95% |
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 | 163106171 |
| LOTUS | LTS0086523 |
| wikiData | Q105274264 |