(2R,12S)-2,12-dimethyltetradecanoic acid
| Internal ID | a2ba0ae3-0e9e-4f2c-900c-689fa5366df9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2R,12S)-2,12-dimethyltetradecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H32O2/c1-4-14(2)12-10-8-6-5-7-9-11-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15+/m0/s1 |
| InChI Key | SXILUVNCFRWCCF-LSDHHAIUSA-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 | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6613 | 66.13% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5161 | 51.61% |
| OATP2B1 inhibitior | - | 0.8437 | 84.37% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.8109 | 81.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5675 | 56.75% |
| P-glycoprotein inhibitior | - | 0.9020 | 90.20% |
| P-glycoprotein substrate | - | 0.9288 | 92.88% |
| CYP3A4 substrate | - | 0.6893 | 68.93% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9406 | 94.06% |
| CYP2C9 inhibition | - | 0.7736 | 77.36% |
| CYP2C19 inhibition | - | 0.9376 | 93.76% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | + | 0.5736 | 57.36% |
| CYP2C8 inhibition | - | 0.9852 | 98.52% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6515 | 65.15% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | + | 0.9654 | 96.54% |
| Eye irritation | + | 0.8966 | 89.66% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6312 | 63.12% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9043 | 90.43% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6293 | 62.93% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | III | 0.8318 | 83.18% |
| Estrogen receptor binding | - | 0.5706 | 57.06% |
| Androgen receptor binding | - | 0.7393 | 73.93% |
| Thyroid receptor binding | + | 0.6319 | 63.19% |
| Glucocorticoid receptor binding | - | 0.6037 | 60.37% |
| Aromatase binding | - | 0.7642 | 76.42% |
| PPAR gamma | + | 0.6433 | 64.33% |
| Honey bee toxicity | - | 0.9905 | 99.05% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7426 | 74.26% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.75% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.95% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.78% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.34% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.86% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.05% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.96% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.90% | 87.45% |
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 | 163106070 |
| LOTUS | LTS0157774 |
| wikiData | Q105263151 |