16-Oxohexadecanoic acid
| Internal ID | ba0c9cb6-cec7-4ba8-b5f6-518ed93595a6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 16-oxohexadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19) |
| InChI Key | NKVUEIHJDGURIA-UHFFFAOYSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C16H30O3 |
| Molecular Weight | 270.41 g/mol |
| Exact Mass | 270.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| 69275-06-5 |
| CHEBI:134195 |
| DTXSID20579763 |
| RefChem:1057567 |
| DTXCID90530528 |
| Hexadecanoic acid, 16-oxo- |
| 16-Oxopalmitate |
| 16-oxopalmitic acid |
| 16-oxohexadecanoicacid |
| 16-oxo-hexadecanoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9310 | 93.10% |
| Caco-2 | - | 0.5363 | 53.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8933 | 89.33% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein substrate | - | 0.9725 | 97.25% |
| CYP3A4 substrate | - | 0.7243 | 72.43% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.9613 | 96.13% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | - | 0.9725 | 97.25% |
| CYP2D6 inhibition | - | 0.9742 | 97.42% |
| CYP1A2 inhibition | - | 0.8414 | 84.14% |
| CYP2C8 inhibition | - | 0.9793 | 97.93% |
| CYP inhibitory promiscuity | - | 0.9919 | 99.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7535 | 75.35% |
| Carcinogenicity (trinary) | Non-required | 0.7172 | 71.72% |
| Eye corrosion | + | 0.9719 | 97.19% |
| Eye irritation | + | 0.9791 | 97.91% |
| Skin irritation | + | 0.5465 | 54.65% |
| Skin corrosion | - | 0.7069 | 70.69% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7007 | 70.07% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6488 | 64.88% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7746 | 77.46% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6681 | 66.81% |
| Acute Oral Toxicity (c) | IV | 0.7231 | 72.31% |
| Estrogen receptor binding | - | 0.8117 | 81.17% |
| Androgen receptor binding | - | 0.9226 | 92.26% |
| Thyroid receptor binding | + | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | - | 0.7066 | 70.66% |
| Aromatase binding | - | 0.7003 | 70.03% |
| PPAR gamma | + | 0.8194 | 81.94% |
| Honey bee toxicity | - | 0.9791 | 97.91% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6657 | 66.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.78% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.43% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.63% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.38% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.23% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.23% | 92.26% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.18% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15931626 |
| LOTUS | LTS0051391 |
| wikiData | Q82470377 |