Methyl 3-methyl-2-pentenoate
| Internal ID | 27199b18-5f34-4708-a0ab-650b5cc9f539 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (E)-3-methylpent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12O2/c1-4-6(2)5-7(8)9-3/h5H,4H2,1-3H3/b6-5+ |
| InChI Key | SLQFYMAWZYTVFZ-AATRIKPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H12O2 |
| Molecular Weight | 128.17 g/mol |
| Exact Mass | 128.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| methyl (E)-3-methylpent-2-enoate |
| 50652-79-4 |
| 17447-01-7 |
| 3-Methyl-2-pentenoic acid methyl ester |
| 2-Pentenoic acid, 3-methyl-, methyl ester, (2E)- |
| starbld0046944 |
| SCHEMBL9654807 |
| SCHEMBL9743584 |
| SLQFYMAWZYTVFZ-AATRIKPKSA-N |
| Methyl (2E)-3-methyl-2-pentenoate # |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9174 | 91.74% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4829 | 48.29% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9325 | 93.25% |
| CYP3A4 substrate | - | 0.6383 | 63.83% |
| CYP2C9 substrate | + | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.9080 | 90.80% |
| CYP3A4 inhibition | - | 0.9727 | 97.27% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.9209 | 92.09% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8973 | 89.73% |
| CYP2C8 inhibition | - | 0.9567 | 95.67% |
| CYP inhibitory promiscuity | - | 0.6989 | 69.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6364 | 63.64% |
| Carcinogenicity (trinary) | Non-required | 0.5225 | 52.25% |
| Eye corrosion | + | 0.7688 | 76.88% |
| Eye irritation | + | 0.9662 | 96.62% |
| Skin irritation | + | 0.6743 | 67.43% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7229 | 72.29% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.8782 | 87.82% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | IV | 0.5937 | 59.37% |
| Estrogen receptor binding | - | 0.9753 | 97.53% |
| Androgen receptor binding | - | 0.7659 | 76.59% |
| Thyroid receptor binding | - | 0.8821 | 88.21% |
| Glucocorticoid receptor binding | - | 0.8938 | 89.38% |
| Aromatase binding | - | 0.8741 | 87.41% |
| PPAR gamma | - | 0.9105 | 91.05% |
| Honey bee toxicity | - | 0.9115 | 91.15% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8811 | 88.11% |
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 | 96.82% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.62% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.18% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.16% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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