Bosseopentaenoic acid
| Internal ID | 66907676-fbd2-47ae-9252-9261bfa5f4fc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (5Z,8Z,10E,12E,14Z)-icosa-5,8,10,12,14-pentaenoic acid |
| SMILES (Canonical) | CCCCCC=CC=CC=CC=CCC=CCCCC(=O)O |
| SMILES (Isomeric) | CCCCC/C=C\C=C\C=C\C=C/C/C=C\CCCC(=O)O |
| InChI | InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-13,15-16H,2-5,14,17-19H2,1H3,(H,21,22)/b7-6-,9-8+,11-10+,13-12-,16-15- |
| InChI Key | QQXWWCIEPUFZQL-JMFSJNRSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 5Z,8Z,10E,12E,14Z-eicosapenta-enoic acid |
| SCHEMBL15910345 |
| DTXSID601027546 |
| LMFA01031033 |
| Q4947574 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.5465 | 54.65% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6802 | 68.02% |
| P-glycoprotein inhibitior | - | 0.7562 | 75.62% |
| P-glycoprotein substrate | - | 0.9309 | 93.09% |
| CYP3A4 substrate | - | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.8309 | 83.09% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | + | 0.9611 | 96.11% |
| Eye irritation | + | 0.5979 | 59.79% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.6450 | 64.50% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5723 | 57.23% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8676 | 86.76% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7866 | 78.66% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7188 | 71.88% |
| Acute Oral Toxicity (c) | IV | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | - | 0.7111 | 71.11% |
| Thyroid receptor binding | - | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.5402 | 54.02% |
| Aromatase binding | + | 0.5903 | 59.03% |
| PPAR gamma | + | 0.8471 | 84.71% |
| Honey bee toxicity | - | 0.9923 | 99.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.87% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.06% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.97% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.95% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.47% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.94% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.62% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.44% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21773816 |
| LOTUS | LTS0152379 |
| wikiData | Q4947574 |