4-Butoxy-2-(1-hydroxypentyl)-2,3-dihydropyran-6-one
| Internal ID | 68008671-07a6-45a9-b82b-b885b4593f2c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 4-butoxy-2-(1-hydroxypentyl)-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCCCC(C1CC(=CC(=O)O1)OCCCC)O |
| SMILES (Isomeric) | CCCCC(C1CC(=CC(=O)O1)OCCCC)O |
| InChI | InChI=1S/C14H24O4/c1-3-5-7-12(15)13-9-11(10-14(16)18-13)17-8-6-4-2/h10,12-13,15H,3-9H2,1-2H3 |
| InChI Key | JMXFQDONSSPQOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O4 |
| Molecular Weight | 256.34 g/mol |
| Exact Mass | 256.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | + | 0.8427 | 84.27% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8205 | 82.05% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7176 | 71.76% |
| P-glycoprotein inhibitior | - | 0.8737 | 87.37% |
| P-glycoprotein substrate | - | 0.7406 | 74.06% |
| CYP3A4 substrate | + | 0.5353 | 53.53% |
| CYP2C9 substrate | - | 0.6385 | 63.85% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7942 | 79.42% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.6520 | 65.20% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.8519 | 85.19% |
| CYP2C8 inhibition | - | 0.9094 | 90.94% |
| CYP inhibitory promiscuity | - | 0.8685 | 86.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7351 | 73.51% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.8562 | 85.62% |
| Skin irritation | - | 0.7176 | 71.76% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4418 | 44.18% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6077 | 60.77% |
| Acute Oral Toxicity (c) | III | 0.4759 | 47.59% |
| Estrogen receptor binding | - | 0.7287 | 72.87% |
| Androgen receptor binding | - | 0.5509 | 55.09% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.5509 | 55.09% |
| Aromatase binding | - | 0.8433 | 84.33% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9580 | 95.80% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.63% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.46% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.46% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.33% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.41% | 91.49% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.03% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.43% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162997472 |
| LOTUS | LTS0275751 |
| wikiData | Q104169689 |