5-Hexadecyl-5-methoxyfuran-2-one
| Internal ID | b71fdcba-b6d3-4f81-87c9-e243451c8601 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 5-hexadecyl-5-methoxyfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23-2)19-17-20(22)24-21/h17,19H,3-16,18H2,1-2H3 |
| InChI Key | DZJMBBYAIJDANB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O3 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.7905 | 79.05% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4836 | 48.36% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7151 | 71.51% |
| P-glycoprotein inhibitior | - | 0.6407 | 64.07% |
| P-glycoprotein substrate | - | 0.7802 | 78.02% |
| CYP3A4 substrate | - | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.6836 | 68.36% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.7239 | 72.39% |
| CYP2C8 inhibition | - | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | - | 0.7798 | 77.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6807 | 68.07% |
| Eye corrosion | - | 0.8463 | 84.63% |
| Eye irritation | - | 0.4816 | 48.16% |
| Skin irritation | - | 0.5528 | 55.28% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6837 | 68.37% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5144 | 51.44% |
| skin sensitisation | - | 0.6992 | 69.92% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8169 | 81.69% |
| Acute Oral Toxicity (c) | III | 0.6544 | 65.44% |
| Estrogen receptor binding | + | 0.5967 | 59.67% |
| Androgen receptor binding | - | 0.6352 | 63.52% |
| Thyroid receptor binding | + | 0.7104 | 71.04% |
| Glucocorticoid receptor binding | - | 0.4708 | 47.08% |
| Aromatase binding | - | 0.7127 | 71.27% |
| PPAR gamma | + | 0.7022 | 70.22% |
| Honey bee toxicity | - | 0.9575 | 95.75% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7356 | 73.56% |
| Fish aquatic toxicity | + | 0.9312 | 93.12% |
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 | 93.97% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.67% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.21% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.29% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.23% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.52% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14775739 |
| LOTUS | LTS0181950 |
| wikiData | Q104991837 |