5-(4-Methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid
| Internal ID | c8e2b921-996c-4b9b-930f-d3226cc084cd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | CC1=C(OC(=O)C=C1OC)C=CC=CC(=O)O |
| SMILES (Isomeric) | CC1=C(OC(=O)C=C1OC)C=CC=CC(=O)O |
| InChI | InChI=1S/C12H12O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-7H,1-2H3,(H,13,14) |
| InChI Key | ISQQPILYSRJHBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | + | 0.6632 | 66.32% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9819 | 98.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7946 | 79.46% |
| P-glycoprotein inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein substrate | - | 0.9192 | 91.92% |
| CYP3A4 substrate | - | 0.5465 | 54.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8977 | 89.77% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.9260 | 92.60% |
| CYP2C19 inhibition | - | 0.7913 | 79.13% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8661 | 86.61% |
| CYP2C8 inhibition | - | 0.6848 | 68.48% |
| CYP inhibitory promiscuity | - | 0.8243 | 82.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8107 | 81.07% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.8500 | 85.00% |
| Eye irritation | - | 0.5412 | 54.12% |
| Skin irritation | - | 0.5395 | 53.95% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6521 | 65.21% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | II | 0.6352 | 63.52% |
| Estrogen receptor binding | + | 0.5915 | 59.15% |
| Androgen receptor binding | + | 0.5901 | 59.01% |
| Thyroid receptor binding | - | 0.7069 | 70.69% |
| Glucocorticoid receptor binding | - | 0.7431 | 74.31% |
| Aromatase binding | + | 0.7100 | 71.00% |
| PPAR gamma | + | 0.6689 | 66.89% |
| Honey bee toxicity | - | 0.9352 | 93.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9119 | 91.19% |
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 | 93.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.59% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.12% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.11% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
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 | 85377777 |
| LOTUS | LTS0133300 |
| wikiData | Q104169086 |