2-(7-Oxooctyl)pent-2-enedioic acid
| Internal ID | 0b7c242d-70b0-4514-ba25-ff49f893e8ae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 2-(7-oxooctyl)pent-2-enedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h8H,2-7,9H2,1H3,(H,15,16)(H,17,18) |
| InChI Key | ZEHLAUQKWOGOER-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O5 |
| Molecular Weight | 256.29 g/mol |
| Exact Mass | 256.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9264 | 92.64% |
| Caco-2 | + | 0.5606 | 56.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8058 | 80.58% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.9400 | 94.00% |
| CYP3A4 substrate | - | 0.6243 | 62.43% |
| CYP2C9 substrate | - | 0.7314 | 73.14% |
| CYP2D6 substrate | - | 0.9062 | 90.62% |
| CYP3A4 inhibition | - | 0.9097 | 90.97% |
| CYP2C9 inhibition | - | 0.9262 | 92.62% |
| CYP2C19 inhibition | - | 0.9453 | 94.53% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.6615 | 66.15% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.9527 | 95.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.8171 | 81.71% |
| Eye irritation | + | 0.9053 | 90.53% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5527 | 55.27% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7058 | 70.58% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8648 | 86.48% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6482 | 64.82% |
| Acute Oral Toxicity (c) | III | 0.6504 | 65.04% |
| Estrogen receptor binding | - | 0.6903 | 69.03% |
| Androgen receptor binding | - | 0.7687 | 76.87% |
| Thyroid receptor binding | - | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | - | 0.5389 | 53.89% |
| Aromatase binding | - | 0.7915 | 79.15% |
| PPAR gamma | + | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.9651 | 96.51% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.34% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
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 | 156602823 |
| LOTUS | LTS0006242 |
| wikiData | Q104202330 |