4-Oxooctadeca-2,11,17-trienoic acid
| Internal ID | eaaf2540-b556-4a77-a1f6-e1cbc140bee2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 4-oxooctadeca-2,11,17-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,7-8,15-16H,1,3-6,9-14H2,(H,20,21) |
| InChI Key | GJJQSLHKYMBDMD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.6411 | 64.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6920 | 69.20% |
| P-glycoprotein inhibitior | - | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.9612 | 96.12% |
| CYP3A4 substrate | - | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.9059 | 90.59% |
| CYP2C19 inhibition | - | 0.9338 | 93.38% |
| CYP2D6 inhibition | - | 0.9621 | 96.21% |
| CYP1A2 inhibition | - | 0.8833 | 88.33% |
| CYP2C8 inhibition | - | 0.9169 | 91.69% |
| CYP inhibitory promiscuity | - | 0.9762 | 97.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6301 | 63.01% |
| Carcinogenicity (trinary) | Non-required | 0.7474 | 74.74% |
| Eye corrosion | + | 0.9629 | 96.29% |
| Eye irritation | + | 0.8065 | 80.65% |
| Skin irritation | + | 0.6996 | 69.96% |
| Skin corrosion | - | 0.8378 | 83.78% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3771 | 37.71% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7447 | 74.47% |
| skin sensitisation | + | 0.6476 | 64.76% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6946 | 69.46% |
| Acute Oral Toxicity (c) | III | 0.6492 | 64.92% |
| Estrogen receptor binding | - | 0.4806 | 48.06% |
| Androgen receptor binding | - | 0.7973 | 79.73% |
| Thyroid receptor binding | + | 0.5979 | 59.79% |
| Glucocorticoid receptor binding | - | 0.5091 | 50.91% |
| Aromatase binding | - | 0.6665 | 66.65% |
| PPAR gamma | + | 0.8944 | 89.44% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| Fish aquatic toxicity | + | 0.8702 | 87.02% |
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 | 96.64% | 99.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.10% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.56% | 91.11% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.91% | 97.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.27% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.78% | 96.09% |
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 | 73116034 |
| LOTUS | LTS0031062 |
| wikiData | Q105009440 |