7-Methoxytetradec-4-enoic acid
| Internal ID | 139746bc-410b-4db9-98ab-d2ba4f19ac42 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7-methoxytetradec-4-enoic acid |
| SMILES (Canonical) | CCCCCCCC(CC=CCCC(=O)O)OC |
| SMILES (Isomeric) | CCCCCCCC(CC=CCCC(=O)O)OC |
| InChI | InChI=1S/C15H28O3/c1-3-4-5-6-8-11-14(18-2)12-9-7-10-13-15(16)17/h7,9,14H,3-6,8,10-13H2,1-2H3,(H,16,17) |
| InChI Key | DHIPOEWPWSLXNL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8541 | 85.41% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5884 | 58.84% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8198 | 81.98% |
| OATP1B3 inhibitior | + | 0.8726 | 87.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5908 | 59.08% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.8822 | 88.22% |
| CYP3A4 substrate | - | 0.5175 | 51.75% |
| CYP2C9 substrate | + | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9452 | 94.52% |
| CYP2C9 inhibition | - | 0.9308 | 93.08% |
| CYP2C19 inhibition | - | 0.9517 | 95.17% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.5975 | 59.75% |
| CYP2C8 inhibition | - | 0.8771 | 87.71% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7609 | 76.09% |
| Eye corrosion | + | 0.4704 | 47.04% |
| Eye irritation | + | 0.6215 | 62.15% |
| Skin irritation | - | 0.6420 | 64.20% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7672 | 76.72% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | + | 0.6961 | 69.61% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8908 | 89.08% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | III | 0.4665 | 46.65% |
| Estrogen receptor binding | + | 0.5499 | 54.99% |
| Androgen receptor binding | - | 0.7942 | 79.42% |
| Thyroid receptor binding | + | 0.6893 | 68.93% |
| Glucocorticoid receptor binding | + | 0.5636 | 56.36% |
| Aromatase binding | - | 0.7282 | 72.82% |
| PPAR gamma | + | 0.7947 | 79.47% |
| Honey bee toxicity | - | 0.9624 | 96.24% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7210 | 72.10% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 98.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.06% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.99% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.31% | 97.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.62% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.79% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.50% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.20% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.12% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.08% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.64% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.53% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.80% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.37% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.08% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.06% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.95% | 92.86% |
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 | 53760237 |
| LOTUS | LTS0050193 |
| wikiData | Q104980192 |