4,7,10,13,16,19,22-Octacosaheptaenoic acid
| Internal ID | a35c4cdc-219f-439b-ad70-8499d6c41c23 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | octacosa-4,7,10,13,16,19,22-heptaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2-5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30) |
| InChI Key | FQYWAQLILQWTQT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C28H42O2 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.7430 | 74.30% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | - | 0.6492 | 64.92% |
| OATP1B3 inhibitior | - | 0.4365 | 43.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9286 | 92.86% |
| P-glycoprotein inhibitior | - | 0.5108 | 51.08% |
| P-glycoprotein substrate | - | 0.9521 | 95.21% |
| CYP3A4 substrate | - | 0.6808 | 68.08% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9290 | 92.90% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9598 | 95.98% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | + | 0.8693 | 86.93% |
| CYP2C8 inhibition | - | 0.9105 | 91.05% |
| CYP inhibitory promiscuity | - | 0.9576 | 95.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6635 | 66.35% |
| Carcinogenicity (trinary) | Non-required | 0.7236 | 72.36% |
| Eye corrosion | + | 0.9660 | 96.60% |
| Eye irritation | - | 0.7873 | 78.73% |
| Skin irritation | + | 0.8617 | 86.17% |
| Skin corrosion | + | 0.5967 | 59.67% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4067 | 40.67% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | + | 0.8269 | 82.69% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8434 | 84.34% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7952 | 79.52% |
| Acute Oral Toxicity (c) | IV | 0.7964 | 79.64% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | - | 0.8512 | 85.12% |
| Thyroid receptor binding | - | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.5519 | 55.19% |
| Aromatase binding | + | 0.5343 | 53.43% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.9965 | 99.65% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 | 97.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.13% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.04% | 97.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.51% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.40% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.20% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
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 | 72733998 |
| LOTUS | LTS0104167 |
| wikiData | Q105000008 |