3-Methyl-2-butenal
| Internal ID | 5eba03d6-8aec-4d90-8808-d341c37c1755 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | 3-methylbut-2-enal |
| SMILES (Canonical) | CC(=CC=O)C |
| SMILES (Isomeric) | CC(=CC=O)C |
| InChI | InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 |
| InChI Key | SEPQTYODOKLVSB-UHFFFAOYSA-N |
| Popularity | 531 references in papers |
| Molecular Formula | C5H8O |
| Molecular Weight | 84.12 g/mol |
| Exact Mass | 84.057514874 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 107-86-8 |
| 3-Methylbut-2-enal |
| 3-Methylcrotonaldehyde |
| Senecialdehyde |
| Prenal |
| 3,3-Dimethylacrolein |
| Senecioaldehyde |
| 2-BUTENAL, 3-METHYL- |
| Crotonaldehyde, 3-methyl- |
| beta,beta-Dimethylacrolein |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.8576 | 85.76% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4269 | 42.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9434 | 94.34% |
| OATP1B3 inhibitior | + | 0.9569 | 95.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9135 | 91.35% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.7417 | 74.17% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.9699 | 96.99% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.8638 | 86.38% |
| CYP2C8 inhibition | - | 0.9971 | 99.71% |
| CYP inhibitory promiscuity | - | 0.7707 | 77.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6583 | 65.83% |
| Carcinogenicity (trinary) | Non-required | 0.5973 | 59.73% |
| Eye corrosion | + | 0.9889 | 98.89% |
| Eye irritation | + | 0.9959 | 99.59% |
| Skin irritation | + | 0.8454 | 84.54% |
| Skin corrosion | + | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7923 | 79.23% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.9488 | 94.88% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6779 | 67.79% |
| Acute Oral Toxicity (c) | III | 0.7591 | 75.91% |
| Estrogen receptor binding | - | 0.9675 | 96.75% |
| Androgen receptor binding | - | 0.9567 | 95.67% |
| Thyroid receptor binding | - | 0.8713 | 87.13% |
| Glucocorticoid receptor binding | - | 0.8556 | 85.56% |
| Aromatase binding | - | 0.9067 | 90.67% |
| PPAR gamma | - | 0.8789 | 87.89% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7548 | 75.48% |
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 | 83.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
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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| PubChem | 61020 |
| NPASS | NPC273054 |
| LOTUS | LTS0062182 |
| wikiData | Q27098245 |