13-Methyltetradec-4-enoic acid
| Internal ID | ebf0d2af-d825-4ba5-971f-c2e8ea47d04a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 13-methyltetradec-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h7,9,14H,3-6,8,10-13H2,1-2H3,(H,16,17) |
| InChI Key | ZSGGBTWUFCJULA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H28O2 |
| Molecular Weight | 240.38 g/mol |
| Exact Mass | 240.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 13-methyl-tetradec-4-enoic acid |
| DTXSID20710735 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8155 | 81.55% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4845 | 48.45% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | - | 0.2199 | 21.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6414 | 64.14% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.9297 | 92.97% |
| CYP3A4 substrate | - | 0.6207 | 62.07% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9539 | 95.39% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.9677 | 96.77% |
| CYP2D6 inhibition | - | 0.9650 | 96.50% |
| CYP1A2 inhibition | + | 0.6419 | 64.19% |
| CYP2C8 inhibition | - | 0.9843 | 98.43% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6215 | 62.15% |
| Carcinogenicity (trinary) | Non-required | 0.7580 | 75.80% |
| Eye corrosion | + | 0.9462 | 94.62% |
| Eye irritation | + | 0.8980 | 89.80% |
| Skin irritation | + | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3642 | 36.42% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | + | 0.8993 | 89.93% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6835 | 68.35% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8433 | 84.33% |
| Acute Oral Toxicity (c) | III | 0.6748 | 67.48% |
| Estrogen receptor binding | - | 0.7812 | 78.12% |
| Androgen receptor binding | - | 0.8739 | 87.39% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | - | 0.7273 | 72.73% |
| Aromatase binding | - | 0.7437 | 74.37% |
| PPAR gamma | + | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.9854 | 98.54% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 | 96.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.74% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.01% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.18% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.14% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.67% | 97.29% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.22% | 92.26% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.09% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.00% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54347745 |
| LOTUS | LTS0155700 |
| wikiData | Q82646123 |