4-Oxooctadec-2-enoic acid
| Internal ID | bbe5fdf5-8a4e-4917-989e-20f52aa1e549 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 4-oxooctadec-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h15-16H,2-14H2,1H3,(H,20,21) |
| InChI Key | DOCHQQOWHPNKAZ-UHFFFAOYSA-N |
| Popularity | 5 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 | 6.50 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| 21436-59-9 |
| DTXSID70781152 |
| RefChem:100285 |
| DTXCID30731895 |
| ketooctadecenic acid |
| SCHEMBL1427172 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5787 | 57.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7301 | 73.01% |
| P-glycoprotein inhibitior | - | 0.8677 | 86.77% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.6587 | 65.87% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.9439 | 94.39% |
| CYP2C19 inhibition | - | 0.9516 | 95.16% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.5408 | 54.08% |
| CYP2C8 inhibition | - | 0.9437 | 94.37% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6958 | 69.58% |
| Carcinogenicity (trinary) | Non-required | 0.7385 | 73.85% |
| Eye corrosion | + | 0.8500 | 85.00% |
| Eye irritation | + | 0.9062 | 90.62% |
| Skin irritation | + | 0.7035 | 70.35% |
| Skin corrosion | - | 0.7920 | 79.20% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3984 | 39.84% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5548 | 55.48% |
| skin sensitisation | + | 0.4906 | 49.06% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9139 | 91.39% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6233 | 62.33% |
| Acute Oral Toxicity (c) | III | 0.8175 | 81.75% |
| Estrogen receptor binding | - | 0.5496 | 54.96% |
| Androgen receptor binding | - | 0.8433 | 84.33% |
| Thyroid receptor binding | + | 0.6132 | 61.32% |
| Glucocorticoid receptor binding | - | 0.6700 | 67.00% |
| Aromatase binding | - | 0.8111 | 81.11% |
| PPAR gamma | + | 0.8486 | 84.86% |
| Honey bee toxicity | - | 0.9910 | 99.10% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7284 | 72.84% |
| Fish aquatic toxicity | + | 0.9695 | 96.95% |
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 | 98.38% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.09% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.12% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.12% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.53% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.07% | 91.11% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.81% | 86.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.30% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.09% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.00% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71357058 |
| LOTUS | LTS0214956 |
| wikiData | Q82744845 |