3,6-Dihexyl-4-hydroxypyran-2-one
| Internal ID | cb3c7b1f-39bd-4845-95c8-056f3da5183c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3,6-dihexyl-4-hydroxypyran-2-one |
| SMILES (Canonical) | CCCCCCC1=CC(=C(C(=O)O1)CCCCCC)O |
| SMILES (Isomeric) | CCCCCCC1=CC(=C(C(=O)O1)CCCCCC)O |
| InChI | InChI=1S/C17H28O3/c1-3-5-7-9-11-14-13-16(18)15(17(19)20-14)12-10-8-6-4-2/h13,18H,3-12H2,1-2H3 |
| InChI Key | ZXPFDGSMLJREOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.9324 | 93.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7598 | 75.98% |
| OATP2B1 inhibitior | - | 0.8459 | 84.59% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5957 | 59.57% |
| P-glycoprotein inhibitior | - | 0.8355 | 83.55% |
| P-glycoprotein substrate | - | 0.8834 | 88.34% |
| CYP3A4 substrate | - | 0.5752 | 57.52% |
| CYP2C9 substrate | + | 0.7031 | 70.31% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.6481 | 64.81% |
| CYP2C9 inhibition | - | 0.7509 | 75.09% |
| CYP2C19 inhibition | + | 0.5254 | 52.54% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.6804 | 68.04% |
| CYP2C8 inhibition | - | 0.7452 | 74.52% |
| CYP inhibitory promiscuity | - | 0.8527 | 85.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.6985 | 69.85% |
| Eye corrosion | - | 0.9664 | 96.64% |
| Eye irritation | + | 0.9060 | 90.60% |
| Skin irritation | - | 0.6528 | 65.28% |
| Skin corrosion | - | 0.8133 | 81.33% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7172 | 71.72% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5694 | 56.94% |
| skin sensitisation | - | 0.6461 | 64.61% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.5708 | 57.08% |
| Estrogen receptor binding | - | 0.5596 | 55.96% |
| Androgen receptor binding | + | 0.5817 | 58.17% |
| Thyroid receptor binding | - | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | - | 0.5397 | 53.97% |
| Aromatase binding | - | 0.7802 | 78.02% |
| PPAR gamma | + | 0.9226 | 92.26% |
| Honey bee toxicity | - | 0.9880 | 98.80% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7675 | 76.75% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 96.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.38% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.00% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.82% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.58% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.73% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.64% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.23% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.57% | 93.65% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.20% | 100.00% |
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| PubChem | 54690712 |
| LOTUS | LTS0266230 |
| wikiData | Q104202899 |