2-Oxotetradecanoic acid
| Internal ID | 97adadd6-c14e-47a1-8782-4c399adc9d9c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2-oxotetradecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h2-12H2,1H3,(H,16,17) |
| InChI Key | QNAQCEOTTMFHDK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H26O3 |
| Molecular Weight | 242.35 g/mol |
| Exact Mass | 242.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| 2-oxo-tetradecanoic acid |
| oxotetradecanoic acid |
| LMFA01060098 |
| 25575-65-9 |
| SCHEMBL337341 |
| DTXSID00415615 |
| CHEBI:180094 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | + | 0.6798 | 67.98% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8080 | 80.80% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7631 | 76.31% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.9428 | 94.28% |
| CYP3A4 substrate | - | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.9466 | 94.66% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.9248 | 92.48% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.5675 | 56.75% |
| CYP2C8 inhibition | - | 0.9554 | 95.54% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7858 | 78.58% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | + | 0.8468 | 84.68% |
| Eye irritation | + | 0.9824 | 98.24% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7643 | 76.43% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5752 | 57.52% |
| skin sensitisation | + | 0.5201 | 52.01% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.7531 | 75.31% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4945 | 49.45% |
| Acute Oral Toxicity (c) | III | 0.7447 | 74.47% |
| Estrogen receptor binding | - | 0.7619 | 76.19% |
| Androgen receptor binding | - | 0.8065 | 80.65% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | - | 0.7560 | 75.60% |
| Aromatase binding | - | 0.8197 | 81.97% |
| PPAR gamma | + | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.9972 | 99.72% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7284 | 72.84% |
| Fish aquatic toxicity | + | 0.9357 | 93.57% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.68% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.23% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.71% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.77% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.69% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.33% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.06% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
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 | 5312894 |
| LOTUS | LTS0160110 |
| wikiData | Q82224551 |