Hexadeca-2,4,6,8-tetraenoic acid
| Internal ID | fd62c5e2-1903-4988-bd0f-a50bf65141ee |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | hexadeca-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | CCCCCCCC=CC=CC=CC=CC(=O)O |
| SMILES (Isomeric) | CCCCCCCC=CC=CC=CC=CC(=O)O |
| InChI | InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-15H,2-7H2,1H3,(H,17,18) |
| InChI Key | BJNARTXTPVWSGJ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.36 g/mol |
| Exact Mass | 248.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 25377-57-5 |
| DTXSID00700912 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9308 | 93.08% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | - | 0.2358 | 23.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6566 | 65.66% |
| P-glycoprotein inhibitior | - | 0.9094 | 90.94% |
| P-glycoprotein substrate | - | 0.9354 | 93.54% |
| CYP3A4 substrate | - | 0.6258 | 62.58% |
| 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 | - | 0.8814 | 88.14% |
| 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 | + | 0.9403 | 94.03% |
| Skin irritation | + | 0.8639 | 86.39% |
| Skin corrosion | - | 0.8192 | 81.92% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6610 | 66.10% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5395 | 53.95% |
| skin sensitisation | + | 0.9045 | 90.45% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.7634 | 76.34% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4757 | 47.57% |
| Acute Oral Toxicity (c) | III | 0.8704 | 87.04% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | - | 0.5478 | 54.78% |
| Aromatase binding | + | 0.6312 | 63.12% |
| PPAR gamma | + | 0.8090 | 80.90% |
| Honey bee toxicity | - | 0.9921 | 99.21% |
| Biodegradation | - | 0.6250 | 62.50% |
| 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% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.00% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.41% | 89.63% |
| 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 | 88.33% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.97% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.83% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.93% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.28% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.20% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.63% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53436614 |
| LOTUS | LTS0095329 |
| wikiData | Q82632416 |