8-Acetyl-2,7-octadienoic acid
| Internal ID | c8c2fc5c-c403-4f4c-bc0b-969b18382c9c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 9-oxodeca-2,7-dienoic acid |
| SMILES (Canonical) | CC(=O)C=CCCCC=CC(=O)O |
| SMILES (Isomeric) | CC(=O)C=CCCCC=CC(=O)O |
| InChI | InChI=1S/C10H14O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h5-8H,2-4H2,1H3,(H,12,13) |
| InChI Key | LAJQVVQFOJEDEP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9405 | 94.05% |
| Caco-2 | + | 0.7240 | 72.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8288 | 82.88% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein inhibitior | - | 0.9790 | 97.90% |
| P-glycoprotein substrate | - | 0.9580 | 95.80% |
| CYP3A4 substrate | - | 0.6489 | 64.89% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.9537 | 95.37% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9529 | 95.29% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.9015 | 90.15% |
| CYP2C8 inhibition | - | 0.9663 | 96.63% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6301 | 63.01% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | + | 0.9195 | 91.95% |
| Eye irritation | + | 0.8377 | 83.77% |
| Skin irritation | + | 0.8174 | 81.74% |
| Skin corrosion | + | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8087 | 80.87% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6348 | 63.48% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7455 | 74.55% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6207 | 62.07% |
| Acute Oral Toxicity (c) | III | 0.8280 | 82.80% |
| Estrogen receptor binding | - | 0.8411 | 84.11% |
| Androgen receptor binding | - | 0.9063 | 90.63% |
| Thyroid receptor binding | - | 0.8500 | 85.00% |
| Glucocorticoid receptor binding | - | 0.5252 | 52.52% |
| Aromatase binding | - | 0.7852 | 78.52% |
| PPAR gamma | - | 0.7590 | 75.90% |
| Honey bee toxicity | - | 0.9763 | 97.63% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4014 | 40.14% |
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 | 86.57% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.59% | 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 | 73811055 |
| LOTUS | LTS0024323 |
| wikiData | Q105148682 |