2-Hexylpent-2-enedioic acid
| Internal ID | 834dff0f-63d0-4b58-b21b-81f5573db4c5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 2-hexylpent-2-enedioic acid |
| SMILES (Canonical) | CCCCCCC(=CCC(=O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCC(=CCC(=O)O)C(=O)O |
| InChI | InChI=1S/C11H18O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h7H,2-6,8H2,1H3,(H,12,13)(H,14,15) |
| InChI Key | WXOGMCJBJKIXPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O4 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9520 | 95.20% |
| Caco-2 | + | 0.7265 | 72.65% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7511 | 75.11% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9513 | 95.13% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.6474 | 64.74% |
| CYP2C9 substrate | + | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.9169 | 91.69% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.9376 | 93.76% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.5771 | 57.71% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.9464 | 94.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7135 | 71.35% |
| Eye corrosion | - | 0.7569 | 75.69% |
| Eye irritation | + | 0.9857 | 98.57% |
| Skin irritation | - | 0.7174 | 71.74% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6124 | 61.24% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7299 | 72.99% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8997 | 89.97% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6788 | 67.88% |
| Acute Oral Toxicity (c) | IV | 0.7023 | 70.23% |
| Estrogen receptor binding | - | 0.7889 | 78.89% |
| Androgen receptor binding | - | 0.6204 | 62.04% |
| Thyroid receptor binding | - | 0.8179 | 81.79% |
| Glucocorticoid receptor binding | - | 0.5697 | 56.97% |
| Aromatase binding | - | 0.8366 | 83.66% |
| PPAR gamma | + | 0.6136 | 61.36% |
| Honey bee toxicity | - | 0.9903 | 99.03% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6860 | 68.60% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 94.44% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.23% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.43% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.66% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.87% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.61% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.76% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.44% | 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 | 161633939 |
| LOTUS | LTS0154183 |
| wikiData | Q104200725 |