2-(7-Hydroxyoctyl)pent-2-enedioic acid
| Internal ID | 6735cb68-dc77-4e38-a84a-fe09d09006f1 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 2-(7-hydroxyoctyl)pent-2-enedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h8,10,14H,2-7,9H2,1H3,(H,15,16)(H,17,18) |
| InChI Key | AWTOYNQYGPLYRN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O5 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9264 | 92.64% |
| Caco-2 | + | 0.5121 | 51.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8058 | 80.58% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.9149 | 91.49% |
| CYP3A4 substrate | - | 0.5593 | 55.93% |
| CYP2C9 substrate | - | 0.5754 | 57.54% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| 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 | - | 0.9833 | 98.33% |
| CYP inhibitory promiscuity | - | 0.9527 | 95.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.8171 | 81.71% |
| Eye irritation | + | 0.8204 | 82.04% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6398 | 63.98% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.7058 | 70.58% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8648 | 86.48% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7652 | 76.52% |
| Acute Oral Toxicity (c) | III | 0.6504 | 65.04% |
| Estrogen receptor binding | - | 0.5874 | 58.74% |
| Androgen receptor binding | - | 0.7188 | 71.88% |
| Thyroid receptor binding | - | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | - | 0.5922 | 59.22% |
| Aromatase binding | - | 0.8146 | 81.46% |
| PPAR gamma | + | 0.6955 | 69.55% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.56% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.79% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.13% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.91% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.23% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.90% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.36% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162862424 |
| LOTUS | LTS0091811 |
| wikiData | Q103816506 |