Tetradecanoate
| Internal ID | 07d1dd33-bbe2-4006-9975-3b353a2149ea |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)[O-] |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)[O-] |
| InChI | InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 |
| InChI Key | TUNFSRHWOTWDNC-UHFFFAOYSA-M |
| Popularity | 1,754 references in papers |
| Molecular Formula | C14H27O2- |
| Molecular Weight | 227.36 g/mol |
| Exact Mass | 227.201105100 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| Myristate |
| tetradecoate |
| n-tetradecan-1-oate |
| n-tetradecoate |
| 3uev |
| 1-tetradecanecarboxylate |
| CHEBI:30807 |
| TUNFSRHWOTWDNC-UHFFFAOYSA-M |
| CH3-[CH2]12-COO(-) |
| LS-190125 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.7675 | 76.75% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.6002 | 60.02% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.8732 | 87.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6624 | 66.24% |
| P-glycoprotein inhibitior | - | 0.9599 | 95.99% |
| P-glycoprotein substrate | - | 0.9536 | 95.36% |
| CYP3A4 substrate | - | 0.7166 | 71.66% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.9737 | 97.37% |
| CYP2C9 inhibition | - | 0.9108 | 91.08% |
| CYP2C19 inhibition | - | 0.9432 | 94.32% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | + | 0.6478 | 64.78% |
| CYP2C8 inhibition | - | 0.9682 | 96.82% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6120 | 61.20% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | + | 0.9926 | 99.26% |
| Eye irritation | + | 0.9881 | 98.81% |
| Skin irritation | + | 0.7569 | 75.69% |
| Skin corrosion | - | 0.8363 | 83.63% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5479 | 54.79% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5951 | 59.51% |
| skin sensitisation | - | 0.6592 | 65.92% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8315 | 83.15% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.7711 | 77.11% |
| Estrogen receptor binding | - | 0.7962 | 79.62% |
| Androgen receptor binding | - | 0.8774 | 87.74% |
| Thyroid receptor binding | - | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | - | 0.7854 | 78.54% |
| Aromatase binding | - | 0.8513 | 85.13% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.9952 | 99.52% |
| Biodegradation | + | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.7768 | 77.68% |
| Fish aquatic toxicity | + | 0.9433 | 94.33% |
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 | 94.93% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.63% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.94% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.44% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.19% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.59% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.95% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.22% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.61% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.96% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.33% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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