(E)-6-oxooctadec-4-enoic acid
| Internal ID | e2b99adc-50c2-42ee-a039-552d43afa9fe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (E)-6-oxooctadec-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+ |
| InChI Key | HBQAEEXTJXZQPO-NTCAYCPXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H32O3 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| (E)-6-oxooctadec-4-enoic acid |
| CHEBI:212006 |
| (4e)-6-oxooctadec-4-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6249 | 62.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6432 | 64.32% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.8696 | 86.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5839 | 58.39% |
| P-glycoprotein inhibitior | - | 0.8686 | 86.86% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.9430 | 94.30% |
| CYP2C19 inhibition | - | 0.9558 | 95.58% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | + | 0.5405 | 54.05% |
| CYP2C8 inhibition | - | 0.9087 | 90.87% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7335 | 73.35% |
| Carcinogenicity (trinary) | Non-required | 0.7442 | 74.42% |
| Eye corrosion | + | 0.7540 | 75.40% |
| Eye irritation | + | 0.9558 | 95.58% |
| Skin irritation | + | 0.7037 | 70.37% |
| Skin corrosion | - | 0.6388 | 63.88% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6736 | 67.36% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.5401 | 54.01% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9102 | 91.02% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6769 | 67.69% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | - | 0.7014 | 70.14% |
| Androgen receptor binding | - | 0.7770 | 77.70% |
| Thyroid receptor binding | + | 0.6656 | 66.56% |
| Glucocorticoid receptor binding | - | 0.7424 | 74.24% |
| Aromatase binding | - | 0.8400 | 84.00% |
| PPAR gamma | + | 0.7592 | 75.92% |
| Honey bee toxicity | - | 0.9927 | 99.27% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7810 | 78.10% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.90% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.46% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.37% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.36% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.85% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.80% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.66% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.63% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.34% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.27% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15160959 |
| LOTUS | LTS0246421 |
| wikiData | Q105025435 |