3-(4,8,12-trimethyltridecyl)-2H-furan-5-one
| Internal ID | 05a448c0-8f28-4bcf-a72f-268b75b58601 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-(4,8,12-trimethyltridecyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3 |
| InChI Key | SVUGIBKPEMYUNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O2 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7298 | 72.98% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5118 | 51.18% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9629 | 96.29% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8084 | 80.84% |
| P-glycoprotein inhibitior | - | 0.7737 | 77.37% |
| P-glycoprotein substrate | - | 0.6435 | 64.35% |
| CYP3A4 substrate | - | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.9123 | 91.23% |
| CYP3A4 inhibition | - | 0.9082 | 90.82% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.7179 | 71.79% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | - | 0.5627 | 56.27% |
| CYP2C8 inhibition | - | 0.9773 | 97.73% |
| CYP inhibitory promiscuity | - | 0.7844 | 78.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.7690 | 76.90% |
| Eye irritation | - | 0.5140 | 51.40% |
| Skin irritation | + | 0.5647 | 56.47% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6831 | 68.31% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.5588 | 55.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8034 | 80.34% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6484 | 64.84% |
| Acute Oral Toxicity (c) | III | 0.7444 | 74.44% |
| Estrogen receptor binding | - | 0.6337 | 63.37% |
| Androgen receptor binding | - | 0.7329 | 73.29% |
| Thyroid receptor binding | + | 0.6124 | 61.24% |
| Glucocorticoid receptor binding | - | 0.5960 | 59.60% |
| Aromatase binding | - | 0.6614 | 66.14% |
| PPAR gamma | - | 0.5560 | 55.60% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 96.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.98% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.10% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.33% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.47% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.32% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.40% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10063903 |
| LOTUS | LTS0201299 |
| wikiData | Q105262457 |