4-hexadecyl-2-methyl-2H-furan-5-one
| Internal ID | d94aefab-71d4-410f-b3d6-76c3ce14ca67 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-hexadecyl-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC1=CC(OC1=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCC1=CC(OC1=O)C |
| InChI | InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h18-19H,3-17H2,1-2H3 |
| InChI Key | NCCJSLVFKCUXJL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H38O2 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 6.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7534 | 75.34% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4797 | 47.97% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5785 | 57.85% |
| P-glycoprotein inhibitior | - | 0.6923 | 69.23% |
| P-glycoprotein substrate | - | 0.8495 | 84.95% |
| CYP3A4 substrate | - | 0.5400 | 54.00% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.7365 | 73.65% |
| CYP2C9 inhibition | - | 0.8795 | 87.95% |
| CYP2C19 inhibition | - | 0.6160 | 61.60% |
| CYP2D6 inhibition | - | 0.8918 | 89.18% |
| CYP1A2 inhibition | + | 0.6252 | 62.52% |
| CYP2C8 inhibition | - | 0.8917 | 89.17% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5695 | 56.95% |
| Eye corrosion | - | 0.8547 | 85.47% |
| Eye irritation | + | 0.8522 | 85.22% |
| Skin irritation | + | 0.6343 | 63.43% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4440 | 44.40% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | + | 0.6323 | 63.23% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7008 | 70.08% |
| Acute Oral Toxicity (c) | III | 0.6978 | 69.78% |
| Estrogen receptor binding | - | 0.6124 | 61.24% |
| Androgen receptor binding | - | 0.7367 | 73.67% |
| Thyroid receptor binding | + | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | - | 0.6191 | 61.91% |
| Aromatase binding | - | 0.8017 | 80.17% |
| PPAR gamma | + | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.9630 | 96.30% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7772 | 77.72% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 93.47% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.39% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.66% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.61% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.45% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.99% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14188598 |
| LOTUS | LTS0003901 |
| wikiData | Q105177132 |