4-Hydroxy-6-(5-hydroxypent-1-enyl)-3-methylpyran-2-one
| Internal ID | 10cd29c3-62ce-46aa-aa3a-bcdfe21528a5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-6-(5-hydroxypent-1-enyl)-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-8-10(13)7-9(15-11(8)14)5-3-2-4-6-12/h3,5,7,12-13H,2,4,6H2,1H3 |
| InChI Key | KJCJJQPMDJPSQG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9583 | 95.83% |
| Caco-2 | + | 0.7291 | 72.91% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8795 | 87.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8107 | 81.07% |
| P-glycoprotein inhibitior | - | 0.9701 | 97.01% |
| P-glycoprotein substrate | - | 0.8980 | 89.80% |
| CYP3A4 substrate | - | 0.5435 | 54.35% |
| CYP2C9 substrate | + | 0.6450 | 64.50% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.7777 | 77.77% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8818 | 88.18% |
| CYP2C8 inhibition | - | 0.8348 | 83.48% |
| CYP inhibitory promiscuity | - | 0.8892 | 88.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.7354 | 73.54% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.5196 | 51.96% |
| Skin irritation | - | 0.6724 | 67.24% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6974 | 69.74% |
| Micronuclear | - | 0.7067 | 70.67% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.6686 | 66.86% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7128 | 71.28% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | + | 0.5724 | 57.24% |
| Androgen receptor binding | + | 0.5203 | 52.03% |
| Thyroid receptor binding | - | 0.7308 | 73.08% |
| Glucocorticoid receptor binding | + | 0.7618 | 76.18% |
| Aromatase binding | + | 0.5470 | 54.70% |
| PPAR gamma | + | 0.8992 | 89.92% |
| Honey bee toxicity | - | 0.9709 | 97.09% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 97.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.69% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.74% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.24% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.02% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.95% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163031867 |
| LOTUS | LTS0172556 |
| wikiData | Q104170324 |