(Z)-2-(8-hydroxydecyl)pent-2-enedioic acid
| Internal ID | 1165a6f3-babc-4eaf-ab8f-6ddd832a8aca |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-2-(8-hydroxydecyl)pent-2-enedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O5/c1-2-13(16)9-7-5-3-4-6-8-12(15(19)20)10-11-14(17)18/h10,13,16H,2-9,11H2,1H3,(H,17,18)(H,19,20)/b12-10- |
| InChI Key | MESIJDRGJINUCT-BENRWUELSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O5 |
| Molecular Weight | 286.36 g/mol |
| Exact Mass | 286.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | - | 0.5791 | 57.91% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7318 | 73.18% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.8744 | 87.44% |
| CYP3A4 substrate | - | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 0.5754 | 57.54% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.8895 | 88.95% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9318 | 93.18% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.7674 | 76.74% |
| CYP2C8 inhibition | - | 0.9507 | 95.07% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7221 | 72.21% |
| Eye corrosion | - | 0.8403 | 84.03% |
| Eye irritation | + | 0.8718 | 87.18% |
| Skin irritation | - | 0.7299 | 72.99% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.7216 | 72.16% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8711 | 87.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | III | 0.4946 | 49.46% |
| Estrogen receptor binding | - | 0.5505 | 55.05% |
| Androgen receptor binding | - | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | - | 0.5114 | 51.14% |
| Aromatase binding | - | 0.7528 | 75.28% |
| PPAR gamma | + | 0.5849 | 58.49% |
| Honey bee toxicity | - | 0.9524 | 95.24% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 | 95.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.12% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.46% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.44% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.44% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.61% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.69% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.89% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.18% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101893005 |
| LOTUS | LTS0171540 |
| wikiData | Q105162406 |