6-nonyl-2H-pyran-2-one
| Internal ID | 7392a1ca-382c-45fb-a004-1cfa015ff247 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-nonylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h9,11-12H,2-8,10H2,1H3 |
| InChI Key | ADNHAJGXCNYNRR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O2 |
| Molecular Weight | 222.32 g/mol |
| Exact Mass | 222.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 6-nonylpyran-2-one |
| RefChem:105107 |
| CHEBI:217162 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8523 | 85.23% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.5218 | 52.18% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7019 | 70.19% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.8410 | 84.10% |
| CYP3A4 substrate | - | 0.6199 | 61.99% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.8070 | 80.70% |
| CYP2C9 inhibition | - | 0.8079 | 80.79% |
| CYP2C19 inhibition | + | 0.5256 | 52.56% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.6320 | 63.20% |
| CYP2C8 inhibition | - | 0.8366 | 83.66% |
| CYP inhibitory promiscuity | - | 0.8354 | 83.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.6302 | 63.02% |
| Eye irritation | + | 0.9047 | 90.47% |
| Skin irritation | + | 0.6371 | 63.71% |
| Skin corrosion | - | 0.8133 | 81.33% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7197 | 71.97% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6357 | 63.57% |
| skin sensitisation | - | 0.6460 | 64.60% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6129 | 61.29% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5773 | 57.73% |
| Acute Oral Toxicity (c) | III | 0.8678 | 86.78% |
| Estrogen receptor binding | + | 0.5575 | 55.75% |
| Androgen receptor binding | - | 0.7568 | 75.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5462 | 54.62% |
| Aromatase binding | - | 0.6093 | 60.93% |
| PPAR gamma | + | 0.8958 | 89.58% |
| Honey bee toxicity | - | 0.9910 | 99.10% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7372 | 73.72% |
| Fish aquatic toxicity | + | 0.9233 | 92.33% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.31% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.91% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.68% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.20% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.03% | 94.80% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.20% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.68% | 93.56% |
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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| PubChem | 146684255 |
| LOTUS | LTS0044315 |
| wikiData | Q104909699 |