2-Methyl-3(2-furyl)acrolein
| Internal ID | 0739e969-d47e-4fd8-b6a0-74eb085ca344 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (E)-3-(furan-2-yl)-2-methylprop-2-enal |
| SMILES (Canonical) | CC(=CC1=CC=CO1)C=O |
| SMILES (Isomeric) | C/C(=C\C1=CC=CO1)/C=O |
| InChI | InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+ |
| InChI Key | ZNBXZUKDRRRQJK-FNORWQNLSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C8H8O2 |
| Molecular Weight | 136.15 g/mol |
| Exact Mass | 136.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 874-66-8 |
| 2-Methyl-3-(2-furyl)acrolein |
| alpha-Methyl-2-furanacrolein |
| alpha-Methylfurylacrolein |
| Furfurylidene-2-propanal |
| Furfurylidine-2-propanal |
| 2-Methyl-3-furylacrolein |
| 2-Furfurylidenepropionaldehyde |
| 2-methyl-3(2-furyl)acrolein |
| 3-(2-Furanyl)-2-methyl-2-propenal |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8964 | 89.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5182 | 51.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9167 | 91.67% |
| P-glycoprotein inhibitior | - | 0.9893 | 98.93% |
| P-glycoprotein substrate | - | 0.9743 | 97.43% |
| CYP3A4 substrate | - | 0.6466 | 64.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.9601 | 96.01% |
| CYP2C9 inhibition | - | 0.7949 | 79.49% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | + | 0.5294 | 52.94% |
| CYP2C8 inhibition | - | 0.9645 | 96.45% |
| CYP inhibitory promiscuity | + | 0.7388 | 73.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6817 | 68.17% |
| Carcinogenicity (trinary) | Warning | 0.4355 | 43.55% |
| Eye corrosion | + | 0.8854 | 88.54% |
| Eye irritation | + | 0.9965 | 99.65% |
| Skin irritation | + | 0.8105 | 81.05% |
| Skin corrosion | + | 0.5446 | 54.46% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6053 | 60.53% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5948 | 59.48% |
| skin sensitisation | + | 0.8671 | 86.71% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7261 | 72.61% |
| Acute Oral Toxicity (c) | III | 0.9411 | 94.11% |
| Estrogen receptor binding | - | 0.9516 | 95.16% |
| Androgen receptor binding | - | 0.9094 | 90.94% |
| Thyroid receptor binding | - | 0.8891 | 88.91% |
| Glucocorticoid receptor binding | - | 0.8763 | 87.63% |
| Aromatase binding | - | 0.8403 | 84.03% |
| PPAR gamma | - | 0.8217 | 82.17% |
| Honey bee toxicity | - | 0.9831 | 98.31% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.3788 | 37.88% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.55% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.23% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.62% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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