2-Methoxy-12-methyloctadeca-17-ene-5-ynoic acid
| Internal ID | 0ad7cae1-5caa-4471-a8b9-a4bb52356282 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2-methoxy-12-methyloctadec-17-en-5-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,18-19H,1,5-8,10,12-17H2,2-3H3,(H,21,22) |
| InChI Key | QVPPXGQQEKCQFT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 2-Methoxy-12-methyloctadeca-17-ene-5-ynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | - | 0.5445 | 54.45% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6706 | 67.06% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.8950 | 89.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7383 | 73.83% |
| P-glycoprotein inhibitior | - | 0.7148 | 71.48% |
| P-glycoprotein substrate | - | 0.8458 | 84.58% |
| CYP3A4 substrate | + | 0.5278 | 52.78% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.8650 | 86.50% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.6062 | 60.62% |
| CYP2C8 inhibition | - | 0.8151 | 81.51% |
| CYP inhibitory promiscuity | - | 0.8813 | 88.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6838 | 68.38% |
| Carcinogenicity (trinary) | Non-required | 0.7293 | 72.93% |
| Eye corrosion | - | 0.5665 | 56.65% |
| Eye irritation | - | 0.5868 | 58.68% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6742 | 67.42% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6896 | 68.96% |
| skin sensitisation | + | 0.8035 | 80.35% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7715 | 77.15% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5854 | 58.54% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.5817 | 58.17% |
| Androgen receptor binding | - | 0.5860 | 58.60% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.5625 | 56.25% |
| Aromatase binding | - | 0.6676 | 66.76% |
| PPAR gamma | + | 0.5978 | 59.78% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5476 | 54.76% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.77% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.03% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.06% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.83% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.52% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.75% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.67% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.66% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.47% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.46% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.64% | 92.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.24% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10381484 |
| LOTUS | LTS0161390 |
| wikiData | Q105228827 |