Pentanedioic acid 2-(1-methylethylidene)-1-methyl ester
| Internal ID | 25b6e4ec-8cab-40fd-aec0-b4fd7453bc7c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 4-methoxycarbonyl-5-methylhex-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O4/c1-6(2)7(9(12)13-3)4-5-8(10)11/h4-5H2,1-3H3,(H,10,11) |
| InChI Key | AJDHMUGYYXWKAC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H14O4 |
| Molecular Weight | 186.20 g/mol |
| Exact Mass | 186.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| pentanedioic acid 2-(1-methylethylidene)-1-methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | + | 0.5975 | 59.75% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6766 | 67.66% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | - | 0.9151 | 91.51% |
| CYP3A4 substrate | - | 0.6235 | 62.35% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.9191 | 91.91% |
| CYP3A4 inhibition | - | 0.9428 | 94.28% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.9296 | 92.96% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.9280 | 92.80% |
| CYP2C8 inhibition | - | 0.9698 | 96.98% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5815 | 58.15% |
| Carcinogenicity (trinary) | Non-required | 0.7651 | 76.51% |
| Eye corrosion | - | 0.7646 | 76.46% |
| Eye irritation | + | 0.9814 | 98.14% |
| Skin irritation | - | 0.6446 | 64.46% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6638 | 66.38% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6333 | 63.33% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9001 | 90.01% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5259 | 52.59% |
| Acute Oral Toxicity (c) | III | 0.7577 | 75.77% |
| Estrogen receptor binding | - | 0.8612 | 86.12% |
| Androgen receptor binding | - | 0.8728 | 87.28% |
| Thyroid receptor binding | - | 0.8685 | 86.85% |
| Glucocorticoid receptor binding | - | 0.8209 | 82.09% |
| Aromatase binding | - | 0.7555 | 75.55% |
| PPAR gamma | - | 0.8829 | 88.29% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.7973 | 79.73% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.83% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.06% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.80% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.55% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 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 | 10932148 |
| LOTUS | LTS0009376 |
| wikiData | Q77280300 |