(E,7S)-7-methoxydodec-4-enoic acid
| Internal ID | 363dd3a6-cb67-482b-a7d9-8abd0c57a803 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,7S)-7-methoxydodec-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/b7-5+/t12-/m0/s1 |
| InChI Key | KBMNVOKQUUZFOO-PZBABLGHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H24O3 |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| (E,7S)-7-methoxydodec-4-enoic acid |
| 7(S)-methoxy-dodedec-4E-enoic acid |
| (4E,7S)-7-methoxydodec-4-enoic acid |
| CHEMBL448915 |
| SCHEMBL2401817 |
| CHEBI:217381 |
| DTXSID801335632 |
| LMFA01080033 |
| 4-Dodecenoic acid, 7-methoxy-, (4E,7S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.9064 | 90.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5884 | 58.84% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.7932 | 79.32% |
| OATP1B3 inhibitior | + | 0.8726 | 87.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6311 | 63.11% |
| P-glycoprotein inhibitior | - | 0.9689 | 96.89% |
| P-glycoprotein substrate | - | 0.8910 | 89.10% |
| CYP3A4 substrate | - | 0.5326 | 53.26% |
| 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 | - | 0.8949 | 89.49% |
| 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 | + | 0.5902 | 59.02% |
| Skin irritation | - | 0.6420 | 64.20% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6947 | 69.47% |
| skin sensitisation | + | 0.6961 | 69.61% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8908 | 89.08% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6410 | 64.10% |
| Acute Oral Toxicity (c) | III | 0.4665 | 46.65% |
| Estrogen receptor binding | - | 0.6472 | 64.72% |
| Androgen receptor binding | - | 0.8162 | 81.62% |
| Thyroid receptor binding | + | 0.6076 | 60.76% |
| Glucocorticoid receptor binding | - | 0.5068 | 50.68% |
| Aromatase binding | - | 0.8416 | 84.16% |
| PPAR gamma | + | 0.6946 | 69.46% |
| Honey bee toxicity | - | 0.9618 | 96.18% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5810 | 58.10% |
| 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 | 98.04% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.51% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.62% | 93.31% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.29% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.37% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.01% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.64% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.03% | 97.34% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.79% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.37% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.13% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.08% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.06% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.02% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.55% | 100.00% |
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 | 6479924 |
| LOTUS | LTS0055543 |
| wikiData | Q76390146 |