2-Dodecyl-5-(2-methoxyethyl)-2-methyluran-3-one
| Internal ID | 5d51f6dd-c8b3-4b84-a374-0fe0f19576b0 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (2S)-2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-15-20(2)19(21)17-18(23-20)14-16-22-3/h17H,4-16H2,1-3H3/t20-/m0/s1 |
| InChI Key | WSGIZFBMQUNWPY-FQEVSTJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| CHEBI:205061 |
| 2-dodecyl-5-(2-methoxyethyl)-2-methyluran-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8849 | 88.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6208 | 62.08% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8579 | 85.79% |
| P-glycoprotein inhibitior | - | 0.6704 | 67.04% |
| P-glycoprotein substrate | - | 0.7055 | 70.55% |
| CYP3A4 substrate | + | 0.5792 | 57.92% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | - | 0.8712 | 87.12% |
| CYP2C19 inhibition | - | 0.8145 | 81.45% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.7503 | 75.03% |
| CYP2C8 inhibition | - | 0.5930 | 59.30% |
| CYP inhibitory promiscuity | - | 0.8556 | 85.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9683 | 96.83% |
| Eye irritation | - | 0.5115 | 51.15% |
| Skin irritation | - | 0.6986 | 69.86% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7599 | 75.99% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7131 | 71.31% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7815 | 78.15% |
| Acute Oral Toxicity (c) | III | 0.5748 | 57.48% |
| Estrogen receptor binding | - | 0.6484 | 64.84% |
| Androgen receptor binding | + | 0.5509 | 55.09% |
| Thyroid receptor binding | + | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | - | 0.6063 | 60.63% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | - | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6821 | 68.21% |
| Fish aquatic toxicity | + | 0.8649 | 86.49% |
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 | 97.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.38% | 86.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.44% | 90.24% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.02% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.03% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.92% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.07% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.81% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.33% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162938508 |
| LOTUS | LTS0029078 |
| wikiData | Q105311835 |