6-Heptyl-4-methoxy-3-methylpyran-2-one
| Internal ID | 2df52379-00b3-4d71-a07d-5c203a99ee6b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-heptyl-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-13(16-3)11(2)14(15)17-12/h10H,4-9H2,1-3H3 |
| InChI Key | UGIIJPUDPLJRGP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.9232 | 92.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7189 | 71.89% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6448 | 64.48% |
| P-glycoprotein inhibitior | - | 0.8569 | 85.69% |
| P-glycoprotein substrate | - | 0.7632 | 76.32% |
| CYP3A4 substrate | - | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9011 | 90.11% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | + | 0.6464 | 64.64% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.5296 | 52.96% |
| CYP2C8 inhibition | - | 0.6315 | 63.15% |
| CYP inhibitory promiscuity | - | 0.7324 | 73.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7106 | 71.06% |
| Eye corrosion | - | 0.9553 | 95.53% |
| Eye irritation | + | 0.7322 | 73.22% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6839 | 68.39% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5768 | 57.68% |
| skin sensitisation | - | 0.7944 | 79.44% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6872 | 68.72% |
| Acute Oral Toxicity (c) | III | 0.6361 | 63.61% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5875 | 58.75% |
| Thyroid receptor binding | - | 0.6719 | 67.19% |
| Glucocorticoid receptor binding | - | 0.5127 | 51.27% |
| Aromatase binding | - | 0.5799 | 57.99% |
| PPAR gamma | - | 0.4950 | 49.50% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7072 | 70.72% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 96.25% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.53% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.59% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.49% | 89.63% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 87.77% | 85.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.87% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.08% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.89% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.42% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.88% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
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 | 146684005 |
| LOTUS | LTS0250787 |
| wikiData | Q105272357 |