3-Methoxyoctadecanoic acid
| Internal ID | 2897b5c2-19f9-4444-8ec8-6d81c2fbf456 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 3-methoxyoctadecanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(CC(=O)O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(CC(=O)O)OC |
| InChI | InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22-2)17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) |
| InChI Key | JUJCAQPDDRLQJE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H38O3 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| 3-methoxy octadecanoic acid |
| 88159-16-4 |
| SCHEMBL20471823 |
| DTXSID80830105 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.6584 | 65.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7082 | 70.82% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9064 | 90.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5958 | 59.58% |
| P-glycoprotein inhibitior | - | 0.7734 | 77.34% |
| P-glycoprotein substrate | - | 0.8731 | 87.31% |
| CYP3A4 substrate | - | 0.5876 | 58.76% |
| CYP2C9 substrate | + | 0.6464 | 64.64% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.8822 | 88.22% |
| CYP2C19 inhibition | - | 0.8962 | 89.62% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.7310 | 73.10% |
| CYP2C8 inhibition | - | 0.9402 | 94.02% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7336 | 73.36% |
| Eye corrosion | + | 0.6459 | 64.59% |
| Eye irritation | + | 0.8902 | 89.02% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5335 | 53.35% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5728 | 57.28% |
| skin sensitisation | + | 0.5092 | 50.92% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.8315 | 83.15% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6574 | 65.74% |
| Acute Oral Toxicity (c) | III | 0.5128 | 51.28% |
| Estrogen receptor binding | - | 0.7811 | 78.11% |
| Androgen receptor binding | - | 0.6961 | 69.61% |
| Thyroid receptor binding | + | 0.6819 | 68.19% |
| Glucocorticoid receptor binding | - | 0.6089 | 60.89% |
| Aromatase binding | - | 0.8534 | 85.34% |
| PPAR gamma | + | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.9770 | 97.70% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6706 | 67.06% |
| Fish aquatic toxicity | + | 0.7850 | 78.50% |
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 | 96.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.49% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.67% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.80% | 92.08% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.37% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.86% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.40% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.86% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.70% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.18% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.95% | 93.31% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.88% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.34% | 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 | 71410429 |
| LOTUS | LTS0021310 |
| wikiData | Q82815680 |