4-Methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
| Internal ID | a0343a1e-f55c-49f0-8558-58260f2dba06 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-4-5-10-8(6-13)11(16-3)9(7-15-2)12(14)17-10/h4-6H,7H2,1-3H3 |
| InChI Key | KXNLYNMPDUFUFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | + | 0.7586 | 75.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8086 | 80.86% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6965 | 69.65% |
| P-glycoprotein inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein substrate | - | 0.8821 | 88.21% |
| CYP3A4 substrate | - | 0.5124 | 51.24% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.8197 | 81.97% |
| CYP2C9 inhibition | - | 0.7580 | 75.80% |
| CYP2C19 inhibition | - | 0.5375 | 53.75% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | + | 0.5627 | 56.27% |
| CYP2C8 inhibition | - | 0.7623 | 76.23% |
| CYP inhibitory promiscuity | - | 0.6094 | 60.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | + | 0.7554 | 75.54% |
| Skin irritation | - | 0.8430 | 84.30% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6150 | 61.50% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.6463 | 64.63% |
| skin sensitisation | - | 0.6718 | 67.18% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6427 | 64.27% |
| Acute Oral Toxicity (c) | III | 0.5850 | 58.50% |
| Estrogen receptor binding | + | 0.5928 | 59.28% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | - | 0.6930 | 69.30% |
| Glucocorticoid receptor binding | - | 0.5886 | 58.86% |
| Aromatase binding | - | 0.5216 | 52.16% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 95.04% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.84% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.48% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.32% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.80% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
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 | 73096862 |
| LOTUS | LTS0217513 |
| wikiData | Q104170679 |