6-(4-Hydroxypentyl)pyran-2-one
| Internal ID | 4cf295a3-1baa-4fdc-b1fc-1201b10fbcd0 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-(4-hydroxypentyl)pyran-2-one |
| SMILES (Canonical) | CC(CCCC1=CC=CC(=O)O1)O |
| SMILES (Isomeric) | CC(CCCC1=CC=CC(=O)O1)O |
| InChI | InChI=1S/C10H14O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,6-8,11H,2,4-5H2,1H3 |
| InChI Key | CVNFBGPWRFXIDP-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 | 1.50 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.6619 | 66.19% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8231 | 82.31% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein inhibitior | - | 0.9880 | 98.80% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | - | 0.5886 | 58.86% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.8989 | 89.89% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.8256 | 82.56% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.7841 | 78.41% |
| CYP2C8 inhibition | - | 0.9784 | 97.84% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8515 | 85.15% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.9258 | 92.58% |
| Eye irritation | + | 0.5837 | 58.37% |
| Skin irritation | + | 0.7051 | 70.51% |
| Skin corrosion | + | 0.5413 | 54.13% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7642 | 76.42% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.6951 | 69.51% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5171 | 51.71% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | III | 0.7214 | 72.14% |
| Estrogen receptor binding | - | 0.9020 | 90.20% |
| Androgen receptor binding | - | 0.8475 | 84.75% |
| Thyroid receptor binding | - | 0.8668 | 86.68% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | - | 0.8532 | 85.32% |
| PPAR gamma | - | 0.5985 | 59.85% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6434 | 64.34% |
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 | 98.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.00% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.37% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.27% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.42% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15789298 |
| LOTUS | LTS0237143 |
| wikiData | Q104970900 |