4-Methoxy-6-pentyl-2H-pyran-2-one
| Internal ID | 577f8995-750a-4e35-bdfc-3f5a07979608 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-6-pentylpyran-2-one |
| SMILES (Canonical) | CCCCCC1=CC(=CC(=O)O1)OC |
| SMILES (Isomeric) | CCCCCC1=CC(=CC(=O)O1)OC |
| InChI | InChI=1S/C11H16O3/c1-3-4-5-6-9-7-10(13-2)8-11(12)14-9/h7-8H,3-6H2,1-2H3 |
| InChI Key | JQGCRHXJDXQXGH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 109746-09-0 |
| 4-METHOXY-6-PENTYLPYRAN-2-ONE |
| 4-METHOXY-6-PENTYL-PYRAN-2-ONE |
| L-Homophenylalaninehydrochloride |
| 6-pentyl-4-methoxy-pyran-2-one |
| DTXSID60551548 |
| AKOS006325371 |
| FT-0692523 |
| A906538 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.9583 | 95.83% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6225 | 62.25% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein inhibitior | - | 0.9255 | 92.55% |
| P-glycoprotein substrate | - | 0.8795 | 87.95% |
| CYP3A4 substrate | - | 0.5869 | 58.69% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.8651 | 86.51% |
| CYP2C9 inhibition | - | 0.8008 | 80.08% |
| CYP2C19 inhibition | + | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.8541 | 85.41% |
| CYP1A2 inhibition | + | 0.6357 | 63.57% |
| CYP2C8 inhibition | - | 0.7870 | 78.70% |
| CYP inhibitory promiscuity | - | 0.6686 | 66.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6462 | 64.62% |
| Eye corrosion | - | 0.8737 | 87.37% |
| Eye irritation | + | 0.8057 | 80.57% |
| Skin irritation | - | 0.6823 | 68.23% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4528 | 45.28% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8237 | 82.37% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.8045 | 80.45% |
| Estrogen receptor binding | - | 0.5987 | 59.87% |
| Androgen receptor binding | + | 0.6970 | 69.70% |
| Thyroid receptor binding | - | 0.7291 | 72.91% |
| Glucocorticoid receptor binding | + | 0.7255 | 72.55% |
| Aromatase binding | - | 0.6845 | 68.45% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.9723 | 97.23% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.8806 | 88.06% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.07% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.57% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.01% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.78% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.60% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.29% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.41% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13866618 |
| LOTUS | LTS0148892 |
| wikiData | Q82431263 |