4-Methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one
| Internal ID | f33a889f-29de-4f5b-a68e-2b256f4ae5d9 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O4/c1-11(16)8-6-4-5-7-9-13-12(2)14(18-3)10-15(17)19-13/h4-10H,1-3H3 |
| InChI Key | AEFRTTIJROBNDZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.7805 | 78.05% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9834 | 98.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5631 | 56.31% |
| P-glycoprotein inhibitior | - | 0.6564 | 65.64% |
| P-glycoprotein substrate | - | 0.8934 | 89.34% |
| CYP3A4 substrate | - | 0.5122 | 51.22% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.9622 | 96.22% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | + | 0.5263 | 52.63% |
| CYP2C8 inhibition | - | 0.6862 | 68.62% |
| CYP inhibitory promiscuity | - | 0.6153 | 61.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8441 | 84.41% |
| Carcinogenicity (trinary) | Non-required | 0.5873 | 58.73% |
| Eye corrosion | - | 0.8330 | 83.30% |
| Eye irritation | - | 0.6855 | 68.55% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4364 | 43.64% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5234 | 52.34% |
| Acute Oral Toxicity (c) | II | 0.6022 | 60.22% |
| Estrogen receptor binding | + | 0.8696 | 86.96% |
| Androgen receptor binding | + | 0.5357 | 53.57% |
| Thyroid receptor binding | - | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.5770 | 57.70% |
| Aromatase binding | + | 0.8594 | 85.94% |
| PPAR gamma | - | 0.5129 | 51.29% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.17% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.04% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.39% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.88% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.73% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.71% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.27% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85248236 |
| LOTUS | LTS0127357 |
| wikiData | Q103816039 |