(2E,9E)-4-oxooctadeca-2,9-dienoic acid
| Internal ID | 1befed1a-37f9-4af8-bb1f-afe640f2b5fb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (2E,9E)-4-oxooctadeca-2,9-dienoic acid |
| SMILES (Canonical) | CCCCCCCCC=CCCCCC(=O)C=CC(=O)O |
| SMILES (Isomeric) | CCCCCCCC/C=C/CCCCC(=O)/C=C/C(=O)O |
| InChI | InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h9-10,15-16H,2-8,11-14H2,1H3,(H,20,21)/b10-9+,16-15+ |
| InChI Key | JOXIVAIPQNTJLU-DSIBUQCCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O3 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.5373 | 53.73% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein inhibitior | - | 0.7990 | 79.90% |
| P-glycoprotein substrate | - | 0.9238 | 92.38% |
| CYP3A4 substrate | - | 0.5984 | 59.84% |
| 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 | - | 0.8957 | 89.57% |
| 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 | + | 0.8057 | 80.57% |
| Skin irritation | + | 0.7035 | 70.35% |
| Skin corrosion | - | 0.7920 | 79.20% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4863 | 48.63% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7697 | 76.97% |
| skin sensitisation | + | 0.4906 | 49.06% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9139 | 91.39% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7212 | 72.12% |
| Acute Oral Toxicity (c) | III | 0.8175 | 81.75% |
| Estrogen receptor binding | + | 0.5607 | 56.07% |
| Androgen receptor binding | - | 0.7879 | 78.79% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | - | 0.6828 | 68.28% |
| Aromatase binding | - | 0.7674 | 76.74% |
| PPAR gamma | + | 0.8229 | 82.29% |
| Honey bee toxicity | - | 0.9881 | 98.81% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8524 | 85.24% |
| 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 | 98.65% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.14% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.85% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.02% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.18% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.87% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.14% | 86.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.46% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.18% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.41% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.27% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.08% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11380863 |
| LOTUS | LTS0260099 |
| wikiData | Q105132574 |