4-Methoxy-6-nonanoyl-2-oxopyran-3-carbaldehyde
| Internal ID | f2de6fde-f81e-423e-8970-977fd1b99734 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 4-methoxy-6-nonanoyl-2-oxopyran-3-carbaldehyde |
| SMILES (Canonical) | CCCCCCCCC(=O)C1=CC(=C(C(=O)O1)C=O)OC |
| SMILES (Isomeric) | CCCCCCCCC(=O)C1=CC(=C(C(=O)O1)C=O)OC |
| InChI | InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-10-14(20-2)12(11-17)16(19)21-15/h10-11H,3-9H2,1-2H3 |
| InChI Key | VVCPRCFVJOHOJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.6509 | 65.09% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8196 | 81.96% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.7649 | 76.49% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6616 | 66.16% |
| P-glycoprotein inhibitior | - | 0.7406 | 74.06% |
| P-glycoprotein substrate | - | 0.7101 | 71.01% |
| CYP3A4 substrate | + | 0.5114 | 51.14% |
| CYP2C9 substrate | - | 0.7821 | 78.21% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | - | 0.9232 | 92.32% |
| CYP2C19 inhibition | + | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | + | 0.5561 | 55.61% |
| CYP2C8 inhibition | + | 0.5809 | 58.09% |
| CYP inhibitory promiscuity | - | 0.8185 | 81.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7198 | 71.98% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | - | 0.7254 | 72.54% |
| Skin irritation | - | 0.8002 | 80.02% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3676 | 36.76% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5393 | 53.93% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | - | 0.5704 | 57.04% |
| Androgen receptor binding | - | 0.5361 | 53.61% |
| Thyroid receptor binding | - | 0.5344 | 53.44% |
| Glucocorticoid receptor binding | - | 0.5769 | 57.69% |
| Aromatase binding | + | 0.6099 | 60.99% |
| PPAR gamma | + | 0.6403 | 64.03% |
| Honey bee toxicity | - | 0.9336 | 93.36% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7194 | 71.94% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.81% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.52% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.92% | 95.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.69% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85841249 |
| LOTUS | LTS0275443 |
| wikiData | Q105297588 |