(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
| Internal ID | 394ec602-ca68-4fee-8cdc-c438fa4c111f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3/t9-/m1/s1 |
| InChI Key | AVSUKYLMADAHPX-SECBINFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | + | 0.6276 | 62.76% |
| Blood Brain Barrier | + | 0.6605 | 66.05% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7981 | 79.81% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7320 | 73.20% |
| BSEP inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein inhibitior | - | 0.9072 | 90.72% |
| P-glycoprotein substrate | - | 0.7935 | 79.35% |
| CYP3A4 substrate | - | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.6704 | 67.04% |
| CYP2C9 inhibition | - | 0.8558 | 85.58% |
| CYP2C19 inhibition | - | 0.5719 | 57.19% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.6693 | 66.93% |
| CYP2C8 inhibition | - | 0.8739 | 87.39% |
| CYP inhibitory promiscuity | - | 0.8887 | 88.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6491 | 64.91% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | + | 0.7152 | 71.52% |
| Skin irritation | + | 0.5572 | 55.72% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5773 | 57.73% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6533 | 65.33% |
| Acute Oral Toxicity (c) | III | 0.4042 | 40.42% |
| Estrogen receptor binding | - | 0.6612 | 66.12% |
| Androgen receptor binding | - | 0.5681 | 56.81% |
| Thyroid receptor binding | - | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | - | 0.5963 | 59.63% |
| Aromatase binding | - | 0.8811 | 88.11% |
| PPAR gamma | + | 0.5630 | 56.30% |
| Honey bee toxicity | - | 0.9830 | 98.30% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7536 | 75.36% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 94.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.81% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.48% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.32% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.44% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.31% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034046 |
| LOTUS | LTS0000837 |
| wikiData | Q104919782 |