12-(3-Acetyloxiran-2-yl)dodecanoic acid
| Internal ID | 467d35cf-1932-460e-8284-00ca265d0064 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 12-(3-acetyloxiran-2-yl)dodecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O4/c1-13(17)16-14(20-16)11-9-7-5-3-2-4-6-8-10-12-15(18)19/h14,16H,2-12H2,1H3,(H,18,19) |
| InChI Key | PWBGRXOGZIZZSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O4 |
| Molecular Weight | 284.39 g/mol |
| Exact Mass | 284.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7226 | 72.26% |
| Caco-2 | - | 0.5168 | 51.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8389 | 83.89% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6494 | 64.94% |
| P-glycoprotein inhibitior | - | 0.8066 | 80.66% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | - | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.8668 | 86.68% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.8670 | 86.70% |
| CYP2C8 inhibition | - | 0.9094 | 90.94% |
| CYP inhibitory promiscuity | - | 0.9883 | 98.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.6774 | 67.74% |
| Eye corrosion | - | 0.8596 | 85.96% |
| Eye irritation | + | 0.7393 | 73.93% |
| Skin irritation | - | 0.5308 | 53.08% |
| Skin corrosion | - | 0.8524 | 85.24% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4102 | 41.02% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8380 | 83.80% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5864 | 58.64% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4495 | 44.95% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | - | 0.5753 | 57.53% |
| Androgen receptor binding | - | 0.7842 | 78.42% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | - | 0.6053 | 60.53% |
| Aromatase binding | - | 0.7169 | 71.69% |
| PPAR gamma | + | 0.6932 | 69.32% |
| Honey bee toxicity | - | 0.9634 | 96.34% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4037 | 40.37% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.94% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.06% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.11% | 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 | 9960249 |
| LOTUS | LTS0204732 |
| wikiData | Q104195469 |