4,5-Dioxohexadec-2-enoic acid
| Internal ID | 1040998d-a9df-4735-8eb0-707308c2a278 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 4,5-dioxohexadec-2-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)C(=O)C=CC(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)C(=O)C=CC(=O)O |
| InChI | InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-11-14(17)15(18)12-13-16(19)20/h12-13H,2-11H2,1H3,(H,19,20) |
| InChI Key | PWWAQDKNDPWXOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | + | 0.6933 | 69.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5952 | 59.52% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7716 | 77.16% |
| P-glycoprotein inhibitior | - | 0.9075 | 90.75% |
| P-glycoprotein substrate | - | 0.9108 | 91.08% |
| CYP3A4 substrate | - | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9203 | 92.03% |
| CYP2C9 inhibition | - | 0.9386 | 93.86% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.6426 | 64.26% |
| CYP2C8 inhibition | - | 0.8748 | 87.48% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7558 | 75.58% |
| Carcinogenicity (trinary) | Non-required | 0.7480 | 74.80% |
| Eye corrosion | + | 0.5836 | 58.36% |
| Eye irritation | + | 0.9389 | 93.89% |
| Skin irritation | + | 0.6407 | 64.07% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6065 | 60.65% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5627 | 56.27% |
| skin sensitisation | - | 0.6606 | 66.06% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.9158 | 91.58% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4542 | 45.42% |
| Acute Oral Toxicity (c) | III | 0.5778 | 57.78% |
| Estrogen receptor binding | - | 0.6475 | 64.75% |
| Androgen receptor binding | - | 0.8545 | 85.45% |
| Thyroid receptor binding | + | 0.6573 | 65.73% |
| Glucocorticoid receptor binding | - | 0.5799 | 57.99% |
| Aromatase binding | - | 0.7445 | 74.45% |
| PPAR gamma | + | 0.7881 | 78.81% |
| Honey bee toxicity | - | 0.9903 | 99.03% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7160 | 71.60% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 | 95.29% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.19% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.67% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.39% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.44% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.82% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.50% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.12% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.01% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 126215 |
| LOTUS | LTS0002919 |
| wikiData | Q104195493 |