2-(4-Methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal
| Internal ID | 2205bf12-2eb6-4222-bcac-f2b560e6c5b9 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-4-8(6-12)11-7(2)15-10(13)5-9(11)14-3/h4-6H,1-3H3 |
| InChI Key | CFTVNLCXUPFJDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.7011 | 70.11% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7680 | 76.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein substrate | - | 0.9233 | 92.33% |
| CYP3A4 substrate | - | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 0.6203 | 62.03% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.9168 | 91.68% |
| CYP2C19 inhibition | + | 0.6843 | 68.43% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | + | 0.6384 | 63.84% |
| CYP2C8 inhibition | - | 0.7759 | 77.59% |
| CYP inhibitory promiscuity | + | 0.6175 | 61.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8284 | 82.84% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9133 | 91.33% |
| Eye irritation | + | 0.8143 | 81.43% |
| Skin irritation | - | 0.6908 | 69.08% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5170 | 51.70% |
| Acute Oral Toxicity (c) | II | 0.5701 | 57.01% |
| Estrogen receptor binding | - | 0.7180 | 71.80% |
| Androgen receptor binding | - | 0.6366 | 63.66% |
| Thyroid receptor binding | - | 0.6927 | 69.27% |
| Glucocorticoid receptor binding | - | 0.7551 | 75.51% |
| Aromatase binding | + | 0.6283 | 62.83% |
| PPAR gamma | - | 0.8029 | 80.29% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 | 95.19% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.05% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.48% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.85% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.10% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
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 | 85157426 |
| LOTUS | LTS0225177 |
| wikiData | Q104956963 |