4-Methoxy-6-pentadeca-9,11-dienylpyran-2-one
| Internal ID | 203b5ad5-0904-4e58-9aac-bbdae6fd3c1e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-6-pentadeca-9,11-dienylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23-2)18-21(22)24-19/h5-8,17-18H,3-4,9-16H2,1-2H3 |
| InChI Key | AYFKHCDPLUIRAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6517 | 65.17% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5012 | 50.12% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | + | 0.7151 | 71.51% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.7694 | 76.94% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | + | 0.6599 | 65.99% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | + | 0.5206 | 52.06% |
| CYP2C8 inhibition | - | 0.6647 | 66.47% |
| CYP inhibitory promiscuity | - | 0.5110 | 51.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6603 | 66.03% |
| Eye corrosion | - | 0.8726 | 87.26% |
| Eye irritation | - | 0.7253 | 72.53% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8282 | 82.82% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6816 | 68.16% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5197 | 51.97% |
| Acute Oral Toxicity (c) | III | 0.6914 | 69.14% |
| Estrogen receptor binding | + | 0.6505 | 65.05% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | - | 0.5054 | 50.54% |
| Glucocorticoid receptor binding | + | 0.7766 | 77.66% |
| Aromatase binding | + | 0.5365 | 53.65% |
| PPAR gamma | + | 0.7326 | 73.26% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 | 96.96% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.40% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.44% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.47% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.87% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.96% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.24% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.11% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.07% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.50% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162854245 |
| LOTUS | LTS0208932 |
| wikiData | Q103816539 |