6-hydroxy-2-methyl-5-(2-methylbutanoyl)-3-methylidenepyran-4-one
| Internal ID | 7c06dbce-a016-4bcb-b3fb-af8d55721d68 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 6-hydroxy-2-methyl-5-(2-methylbutanoyl)-3-methylidenepyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,15H,3,5H2,1-2,4H3 |
| InChI Key | MLPQPGKQSPCUMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9491 | 94.91% |
| Caco-2 | + | 0.5756 | 57.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6687 | 66.87% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7841 | 78.41% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein inhibitior | - | 0.9089 | 90.89% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | - | 0.5839 | 58.39% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | + | 0.5322 | 53.22% |
| CYP2C9 inhibition | - | 0.8234 | 82.34% |
| CYP2C19 inhibition | - | 0.7001 | 70.01% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.9425 | 94.25% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.5468 | 54.68% |
| Eye corrosion | - | 0.9440 | 94.40% |
| Eye irritation | + | 0.6645 | 66.45% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7100 | 71.00% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6498 | 64.98% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | II | 0.4516 | 45.16% |
| Estrogen receptor binding | + | 0.6416 | 64.16% |
| Androgen receptor binding | - | 0.5560 | 55.60% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | - | 0.6979 | 69.79% |
| Aromatase binding | - | 0.6594 | 65.94% |
| PPAR gamma | - | 0.6077 | 60.77% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.83% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.57% | 83.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.54% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.31% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.96% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.16% | 96.37% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.15% | 98.75% |
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| PubChem | 483839 |
| LOTUS | LTS0255038 |
| wikiData | Q105166937 |