6-(5-Hydroxypentyl)pyran-2-one
| Internal ID | de3db8d5-4314-4f71-9c46-0762fadb3788 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-(5-hydroxypentyl)pyran-2-one |
| SMILES (Canonical) | C1=CC(=O)OC(=C1)CCCCCO |
| SMILES (Isomeric) | C1=CC(=O)OC(=C1)CCCCCO |
| InChI | InChI=1S/C10H14O3/c11-8-3-1-2-5-9-6-4-7-10(12)13-9/h4,6-7,11H,1-3,5,8H2 |
| InChI Key | MIGMOZQMTSKLRV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.7671 | 76.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9100 | 91.00% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.6015 | 60.15% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.9255 | 92.55% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.6419 | 64.19% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.9167 | 91.67% |
| CYP2C8 inhibition | - | 0.8915 | 89.15% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6735 | 67.35% |
| Eye corrosion | - | 0.9416 | 94.16% |
| Eye irritation | + | 0.9276 | 92.76% |
| Skin irritation | - | 0.6350 | 63.50% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5706 | 57.06% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6739 | 67.39% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5144 | 51.44% |
| Acute Oral Toxicity (c) | III | 0.7462 | 74.62% |
| Estrogen receptor binding | - | 0.7729 | 77.29% |
| Androgen receptor binding | - | 0.7684 | 76.84% |
| Thyroid receptor binding | - | 0.8326 | 83.26% |
| Glucocorticoid receptor binding | + | 0.5671 | 56.71% |
| Aromatase binding | - | 0.6797 | 67.97% |
| PPAR gamma | + | 0.6596 | 65.96% |
| Honey bee toxicity | - | 0.9784 | 97.84% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7611 | 76.11% |
| Fish aquatic toxicity | - | 0.6149 | 61.49% |
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 | 96.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.52% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.96% | 93.99% |
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 | 15789297 |
| LOTUS | LTS0130877 |
| wikiData | Q105164716 |