(2E,4E)-henicosa-2,4-dienoic acid
| Internal ID | 266ad581-784a-455b-a199-08c954a7704c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E)-henicosa-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h17-20H,2-16H2,1H3,(H,22,23)/b18-17+,20-19+ |
| InChI Key | PJNOTBMYNJXRIV-GHPQSQKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O2 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5960 | 59.60% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | - | 0.2358 | 23.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6964 | 69.64% |
| P-glycoprotein inhibitior | - | 0.7830 | 78.30% |
| P-glycoprotein substrate | - | 0.9370 | 93.70% |
| CYP3A4 substrate | - | 0.6362 | 63.62% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.9648 | 96.48% |
| CYP2C9 inhibition | - | 0.9235 | 92.35% |
| CYP2C19 inhibition | - | 0.9581 | 95.81% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | + | 0.6502 | 65.02% |
| CYP2C8 inhibition | - | 0.8918 | 89.18% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5935 | 59.35% |
| Carcinogenicity (trinary) | Non-required | 0.6843 | 68.43% |
| Eye corrosion | + | 0.9863 | 98.63% |
| Eye irritation | + | 0.9267 | 92.67% |
| Skin irritation | + | 0.8639 | 86.39% |
| Skin corrosion | - | 0.8192 | 81.92% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7489 | 74.89% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | + | 0.9045 | 90.45% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7634 | 76.34% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4511 | 45.11% |
| Acute Oral Toxicity (c) | III | 0.8704 | 87.04% |
| Estrogen receptor binding | + | 0.7100 | 71.00% |
| Androgen receptor binding | - | 0.6551 | 65.51% |
| Thyroid receptor binding | + | 0.6837 | 68.37% |
| Glucocorticoid receptor binding | - | 0.5949 | 59.49% |
| Aromatase binding | - | 0.5836 | 58.36% |
| PPAR gamma | + | 0.8622 | 86.22% |
| Honey bee toxicity | - | 0.9931 | 99.31% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8650 | 86.50% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 95.24% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.92% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.00% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.53% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.30% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.97% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.93% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.54% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.28% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
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