(E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]oct-2-enoic acid
| Internal ID | 77a4cb60-79fb-445e-a2c3-223b1cc41372 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]oct-2-enoic acid |
| SMILES (Canonical) | CCCCCC=C(C(C)C(=O)OC)C(=O)O |
| SMILES (Isomeric) | CCCCC/C=C(\[C@@H](C)C(=O)OC)/C(=O)O |
| InChI | InChI=1S/C12H20O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h8-9H,4-7H2,1-3H3,(H,13,14)/b10-8+/t9-/m1/s1 |
| InChI Key | VLKIBLGHVSBSQN-NCXKZPMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]oct-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e-2-2r-1-methoxy-1-oxopropan-2-yloct-2-enoic-acid.jpg "2D Structure of (E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]oct-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | + | 0.8475 | 84.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6781 | 67.81% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.9235 | 92.35% |
| P-glycoprotein substrate | - | 0.8605 | 86.05% |
| CYP3A4 substrate | - | 0.5938 | 59.38% |
| CYP2C9 substrate | + | 0.6243 | 62.43% |
| CYP2D6 substrate | - | 0.9188 | 91.88% |
| CYP3A4 inhibition | - | 0.8978 | 89.78% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.7996 | 79.96% |
| CYP2C8 inhibition | - | 0.8967 | 89.67% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.8481 | 84.81% |
| Eye irritation | + | 0.6134 | 61.34% |
| Skin irritation | - | 0.6182 | 61.82% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5768 | 57.68% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5892 | 58.92% |
| skin sensitisation | - | 0.5432 | 54.32% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.8368 | 83.68% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5969 | 59.69% |
| Acute Oral Toxicity (c) | III | 0.7593 | 75.93% |
| Estrogen receptor binding | - | 0.4883 | 48.83% |
| Androgen receptor binding | - | 0.6825 | 68.25% |
| Thyroid receptor binding | - | 0.7306 | 73.06% |
| Glucocorticoid receptor binding | + | 0.5430 | 54.30% |
| Aromatase binding | - | 0.6919 | 69.19% |
| PPAR gamma | - | 0.6557 | 65.57% |
| Honey bee toxicity | - | 0.9734 | 97.34% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5230 | 52.30% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 95.54% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.10% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.30% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.52% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.32% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.57% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.44% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.38% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.18% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.60% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.73% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.66% | 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 | 162920802 |
| LOTUS | LTS0263751 |
| wikiData | Q105288463 |