3-Hexadecyl-5-hydroxy-5-methylfuran-2-one
| Internal ID | 51c0ea32-9250-4920-809f-e138534f7fab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 3-hexadecyl-5-hydroxy-5-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-21(2,23)24-20(19)22/h18,23H,3-17H2,1-2H3 |
| InChI Key | WHCKIJDTXPOBQD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H38O3 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.7587 | 75.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6368 | 63.68% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.8760 | 87.60% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5307 | 53.07% |
| P-glycoprotein inhibitior | - | 0.7377 | 73.77% |
| P-glycoprotein substrate | - | 0.8784 | 87.84% |
| CYP3A4 substrate | - | 0.5175 | 51.75% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.5904 | 59.04% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.6378 | 63.78% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.5058 | 50.58% |
| CYP2C8 inhibition | - | 0.8989 | 89.89% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9491 | 94.91% |
| Eye irritation | + | 0.6788 | 67.88% |
| Skin irritation | + | 0.6171 | 61.71% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6549 | 65.49% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5120 | 51.20% |
| skin sensitisation | - | 0.5969 | 59.69% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7681 | 76.81% |
| Acute Oral Toxicity (c) | III | 0.5326 | 53.26% |
| Estrogen receptor binding | - | 0.6255 | 62.55% |
| Androgen receptor binding | - | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | - | 0.4816 | 48.16% |
| Aromatase binding | - | 0.7041 | 70.41% |
| PPAR gamma | + | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.9875 | 98.75% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8052 | 80.52% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.09% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.22% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.80% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.83% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.74% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.45% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.34% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.49% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 23425571 |
| LOTUS | LTS0120250 |
| wikiData | Q105305232 |