(2E,4R)-2,4-dimethylnon-2-enoic acid
| Internal ID | 5d5ebe55-f737-4398-9ce1-89eb604efe17 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,4R)-2,4-dimethylnon-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O2/c1-4-5-6-7-9(2)8-10(3)11(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)/b10-8+/t9-/m1/s1 |
| InChI Key | DGIYLPWYXMMVDH-NCXKZPMSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H20O2 |
| Molecular Weight | 184.27 g/mol |
| Exact Mass | 184.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (E,4R)-2,4-dimethylnon-2-enoic acid |
| RefChem:68784 |
| (2E,4R)-2,4-Dimethylnon-2-enoate |
| CHEBI:214581 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.9403 | 94.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.3713 | 37.13% |
| OATP2B1 inhibitior | - | 0.8419 | 84.19% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.8815 | 88.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9109 | 91.09% |
| P-glycoprotein inhibitior | - | 0.9675 | 96.75% |
| P-glycoprotein substrate | - | 0.9265 | 92.65% |
| CYP3A4 substrate | - | 0.6069 | 60.69% |
| CYP2C9 substrate | + | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.9201 | 92.01% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.8951 | 89.51% |
| CYP2C19 inhibition | - | 0.9205 | 92.05% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.6725 | 67.25% |
| CYP2C8 inhibition | - | 0.9693 | 96.93% |
| CYP inhibitory promiscuity | - | 0.8242 | 82.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5715 | 57.15% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | + | 0.7300 | 73.00% |
| Eye irritation | + | 0.7232 | 72.32% |
| Skin irritation | + | 0.7886 | 78.86% |
| Skin corrosion | - | 0.8400 | 84.00% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7092 | 70.92% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6325 | 63.25% |
| skin sensitisation | + | 0.7910 | 79.10% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5958 | 59.58% |
| Acute Oral Toxicity (c) | III | 0.8741 | 87.41% |
| Estrogen receptor binding | - | 0.8755 | 87.55% |
| Androgen receptor binding | - | 0.7960 | 79.60% |
| Thyroid receptor binding | - | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | - | 0.8529 | 85.29% |
| Aromatase binding | - | 0.8772 | 87.72% |
| PPAR gamma | - | 0.7113 | 71.13% |
| Honey bee toxicity | - | 0.9835 | 98.35% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5853 | 58.53% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.32% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.31% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.95% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.90% | 92.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.67% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.35% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.17% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.87% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.06% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.83% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.15% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.53% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.17% | 93.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.84% | 96.61% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.44% | 93.31% |
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 | 139588483 |
| LOTUS | LTS0005443 |
| wikiData | Q104978744 |