(E)-2-methylbut-2-enoate
| Internal ID | 80f8f449-34f3-4d47-ba0f-60fd9efcdd70 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids |
| IUPAC Name | (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ |
| InChI Key | UIERETOOQGIECD-ONEGZZNKSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C5H7O2- |
| Molecular Weight | 99.11 g/mol |
| Exact Mass | 99.044604462 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.7540 | 75.40% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6090 | 60.90% |
| OATP2B1 inhibitior | - | 0.8716 | 87.16% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein inhibitior | - | 0.9872 | 98.72% |
| P-glycoprotein substrate | - | 0.9903 | 99.03% |
| CYP3A4 substrate | - | 0.7365 | 73.65% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.9016 | 90.16% |
| CYP3A4 inhibition | - | 0.9531 | 95.31% |
| CYP2C9 inhibition | - | 0.9103 | 91.03% |
| CYP2C19 inhibition | - | 0.9373 | 93.73% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.9930 | 99.30% |
| CYP inhibitory promiscuity | - | 0.8882 | 88.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7157 | 71.57% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | + | 0.9765 | 97.65% |
| Eye irritation | + | 0.9764 | 97.64% |
| Skin irritation | + | 0.8633 | 86.33% |
| Skin corrosion | + | 0.7956 | 79.56% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8503 | 85.03% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.5335 | 53.35% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7147 | 71.47% |
| Acute Oral Toxicity (c) | III | 0.8709 | 87.09% |
| Estrogen receptor binding | - | 0.9560 | 95.60% |
| Androgen receptor binding | - | 0.8597 | 85.97% |
| Thyroid receptor binding | - | 0.8903 | 89.03% |
| Glucocorticoid receptor binding | - | 0.9214 | 92.14% |
| Aromatase binding | - | 0.8968 | 89.68% |
| PPAR gamma | - | 0.9230 | 92.30% |
| Honey bee toxicity | - | 0.9174 | 91.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8135 | 81.35% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.48% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| Croton tiglium |