2-Methylnonadec-2-enoic acid
| Internal ID | fe20d7c9-713b-4d33-856c-d742fdbb9f21 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2-methylnonadec-2-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC=C(C)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCC=C(C)C(=O)O |
| InChI | InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21)22/h18H,3-17H2,1-2H3,(H,21,22) |
| InChI Key | SIWBJMTZAQFICY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H38O2 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 6.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8089 | 80.89% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3948 | 39.48% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.8198 | 81.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5637 | 56.37% |
| P-glycoprotein inhibitior | - | 0.8134 | 81.34% |
| P-glycoprotein substrate | - | 0.9504 | 95.04% |
| CYP3A4 substrate | - | 0.6702 | 67.02% |
| CYP2C9 substrate | + | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.9169 | 91.69% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.9367 | 93.67% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.5704 | 57.04% |
| CYP2C8 inhibition | - | 0.9281 | 92.81% |
| CYP inhibitory promiscuity | - | 0.7779 | 77.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6515 | 65.15% |
| Carcinogenicity (trinary) | Non-required | 0.6371 | 63.71% |
| Eye corrosion | + | 0.8206 | 82.06% |
| Eye irritation | + | 0.9103 | 91.03% |
| Skin irritation | + | 0.5573 | 55.73% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4794 | 47.94% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | + | 0.8963 | 89.63% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.6070 | 60.70% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6202 | 62.02% |
| Acute Oral Toxicity (c) | III | 0.6864 | 68.64% |
| Estrogen receptor binding | - | 0.6824 | 68.24% |
| Androgen receptor binding | - | 0.7070 | 70.70% |
| Thyroid receptor binding | + | 0.6149 | 61.49% |
| Glucocorticoid receptor binding | - | 0.7481 | 74.81% |
| Aromatase binding | - | 0.6885 | 68.85% |
| PPAR gamma | + | 0.8592 | 85.92% |
| Honey bee toxicity | - | 0.9941 | 99.41% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7627 | 76.27% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 94.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.80% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.14% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.27% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.95% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.91% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.32% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.71% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.67% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.41% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56612360 |
| LOTUS | LTS0247664 |
| wikiData | Q105254101 |