5-heptyl-2-hexyl-2-hydroxyfuran-3(2H)-one
| Internal ID | 18a4cc14-2655-4f05-b6d8-cbe940d00492 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | 5-heptyl-2-hexyl-2-hydroxyfuran-3-one |
| SMILES (Canonical) | CCCCCCCC1=CC(=O)C(O1)(CCCCCC)O |
| SMILES (Isomeric) | CCCCCCCC1=CC(=O)C(O1)(CCCCCC)O |
| InChI | InChI=1S/C17H30O3/c1-3-5-7-9-10-12-15-14-16(18)17(19,20-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3 |
| InChI Key | JPBZVOIXIPLNNZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C17H30O3 |
| Molecular Weight | 282.40 g/mol |
| Exact Mass | 282.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| RefChem:930186 |
| 5-heptyl-2-hexyl-2-hydroxyfuran-3-one |
| 420782-01-0 |
| 5-heptyl-2-hexyl-2-hydroxyfuran-3(2H)-one |
| CHEMBL506284 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.8834 | 88.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7108 | 71.08% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5445 | 54.45% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | - | 0.7568 | 75.68% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.6939 | 69.39% |
| CYP2C9 inhibition | - | 0.8721 | 87.21% |
| CYP2C19 inhibition | - | 0.6123 | 61.23% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.7440 | 74.40% |
| CYP2C8 inhibition | - | 0.7969 | 79.69% |
| CYP inhibitory promiscuity | - | 0.8891 | 88.91% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6257 | 62.57% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.5742 | 57.42% |
| Skin irritation | + | 0.6300 | 63.00% |
| Skin corrosion | - | 0.8695 | 86.95% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7693 | 76.93% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5453 | 54.53% |
| skin sensitisation | - | 0.7360 | 73.60% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7434 | 74.34% |
| Acute Oral Toxicity (c) | III | 0.4718 | 47.18% |
| Estrogen receptor binding | - | 0.5992 | 59.92% |
| Androgen receptor binding | + | 0.5427 | 54.27% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7368 | 73.68% |
| PPAR gamma | + | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.9815 | 98.15% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7952 | 79.52% |
| Fish aquatic toxicity | + | 0.9615 | 96.15% |
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 | 97.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.13% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.35% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.03% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.32% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.29% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.11% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.54% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583954 |
| LOTUS | LTS0109465 |
| wikiData | Q77384701 |