5-(Hydroxymethyl)-4-methoxy-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
| Internal ID | b8bda88c-a04d-4e0f-b012-3016b881061f |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-(hydroxymethyl)-4-methoxy-6-oxo-2-prop-1-enylpyran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-3-4-9-7(5-12)10(15-2)8(6-13)11(14)16-9/h3-5,13H,6H2,1-2H3 |
| InChI Key | GWOSIAKMGPKVAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9286 | 92.86% |
| Caco-2 | + | 0.6845 | 68.45% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8338 | 83.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7894 | 78.94% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7888 | 78.88% |
| P-glycoprotein inhibitior | - | 0.9346 | 93.46% |
| P-glycoprotein substrate | - | 0.8748 | 87.48% |
| CYP3A4 substrate | - | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.7151 | 71.51% |
| CYP2C9 inhibition | - | 0.8201 | 82.01% |
| CYP2C19 inhibition | - | 0.5993 | 59.93% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8237 | 82.37% |
| CYP2C8 inhibition | - | 0.8607 | 86.07% |
| CYP inhibitory promiscuity | - | 0.6897 | 68.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8281 | 82.81% |
| Carcinogenicity (trinary) | Non-required | 0.7534 | 75.34% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | + | 0.8522 | 85.22% |
| Skin irritation | - | 0.7259 | 72.59% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7169 | 71.69% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | - | 0.6906 | 69.06% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | III | 0.5619 | 56.19% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | + | 0.5383 | 53.83% |
| Thyroid receptor binding | - | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.5894 | 58.94% |
| Aromatase binding | - | 0.5806 | 58.06% |
| PPAR gamma | + | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8347 | 83.47% |
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 | 95.40% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.64% | 98.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.36% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.98% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.11% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.08% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.37% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.33% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.25% | 86.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.96% | 86.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.90% | 98.95% |
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 | 178075 |
| LOTUS | LTS0053351 |
| wikiData | Q104167547 |