6-(4-Hydroxypent-2-en-2-yl)-3-methylpyran-2-one
| Internal ID | d7aeb08a-c8e0-4f4e-b503-869efade424b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-(4-hydroxypent-2-en-2-yl)-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6,9,12H,1-3H3 |
| InChI Key | YTIZIBHJJUZRCZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.8272 | 82.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8650 | 86.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9169 | 91.69% |
| P-glycoprotein inhibitior | - | 0.9465 | 94.65% |
| P-glycoprotein substrate | - | 0.9165 | 91.65% |
| CYP3A4 substrate | - | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.5299 | 52.99% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.6946 | 69.46% |
| CYP2C8 inhibition | - | 0.9157 | 91.57% |
| CYP inhibitory promiscuity | - | 0.5710 | 57.10% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8085 | 80.85% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.8857 | 88.57% |
| Eye irritation | - | 0.6924 | 69.24% |
| Skin irritation | + | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7847 | 78.47% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.5445 | 54.45% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8036 | 80.36% |
| Acute Oral Toxicity (c) | III | 0.6755 | 67.55% |
| Estrogen receptor binding | - | 0.9103 | 91.03% |
| Androgen receptor binding | - | 0.7484 | 74.84% |
| Thyroid receptor binding | - | 0.7540 | 75.40% |
| Glucocorticoid receptor binding | - | 0.8127 | 81.27% |
| Aromatase binding | - | 0.7029 | 70.29% |
| PPAR gamma | - | 0.6510 | 65.10% |
| Honey bee toxicity | - | 0.9059 | 90.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9485 | 94.85% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.73% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.21% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.94% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.16% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.36% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.71% | 92.51% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.15% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
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 | 163078312 |
| LOTUS | LTS0082913 |
| wikiData | Q104202058 |