(2E)-2-hexylidene-3-methylbutanedioic acid
| Internal ID | 93982c6a-219c-4aa4-a3dc-478c5aa2ea62 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E)-2-hexylidene-3-methylbutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+ |
| InChI Key | YTUQECDNJQCQAE-VQHVLOKHSA-N |
| Popularity | 4 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) | 2.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 98985-76-3 |
| (2E)-2-hexylidene-3-methylbutanedioic acid |
| (2E)-2-hexylidene-3-methyl-butanedioic acid |
| 2E-hexylidene-3-methyl-butanedioic acid |
| CHEMBL299246 |
| HY-N10262 |
| AKOS040754919 |
| CS-0371838 |
| 1-Hexylidene-2-methylethane-1,2-dicarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9230 | 92.30% |
| Caco-2 | + | 0.7120 | 71.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6730 | 67.30% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9702 | 97.02% |
| P-glycoprotein inhibitior | - | 0.9654 | 96.54% |
| P-glycoprotein substrate | - | 0.9216 | 92.16% |
| CYP3A4 substrate | - | 0.6938 | 69.38% |
| CYP2C9 substrate | + | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.9201 | 92.01% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.8705 | 87.05% |
| CYP2C19 inhibition | - | 0.9122 | 91.22% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.7119 | 71.19% |
| CYP2C8 inhibition | - | 0.9543 | 95.43% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6738 | 67.38% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.7254 | 72.54% |
| Eye irritation | + | 0.6157 | 61.57% |
| Skin irritation | - | 0.6384 | 63.84% |
| Skin corrosion | - | 0.8959 | 89.59% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | + | 0.5606 | 56.06% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7209 | 72.09% |
| Acute Oral Toxicity (c) | III | 0.8171 | 81.71% |
| Estrogen receptor binding | - | 0.6842 | 68.42% |
| Androgen receptor binding | - | 0.8544 | 85.44% |
| Thyroid receptor binding | - | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | - | 0.5532 | 55.32% |
| Aromatase binding | - | 0.8031 | 80.31% |
| PPAR gamma | + | 0.5867 | 58.67% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5730 | 57.30% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 96.33% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.55% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.84% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.20% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.96% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.09% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.04% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.32% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.01% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.85% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.38% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.20% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6476044 |
| LOTUS | LTS0126192 |
| wikiData | Q105362272 |