(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-4-en-6-one
| Internal ID | 1d87c126-33d7-45f6-8ecf-f4fd34368d7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-4-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h9-13,15-16,18H,3-8,14H2,1-2H3/b17-13+/t18-/m0/s1 |
| InChI Key | XUMKBYOWOKRNKJ-KJCUYJGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| 102856-54-2 |
| (4E,8S)-1,11-Di-3-furanyl-4,8-dimethyl-4-undecen-6-one |
| (4Z,8S)-1,11-Di-3-furanyl-4,8-dimethyl-4-undecen-6-one |
| (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-4-en-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6366 | 63.66% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5548 | 55.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8047 | 80.47% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8128 | 81.28% |
| P-glycoprotein inhibitior | + | 0.6143 | 61.43% |
| P-glycoprotein substrate | - | 0.6362 | 63.62% |
| CYP3A4 substrate | + | 0.5313 | 53.13% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.8268 | 82.68% |
| CYP2C9 inhibition | - | 0.7884 | 78.84% |
| CYP2C19 inhibition | - | 0.7448 | 74.48% |
| CYP2D6 inhibition | - | 0.8865 | 88.65% |
| CYP1A2 inhibition | + | 0.5979 | 59.79% |
| CYP2C8 inhibition | - | 0.8149 | 81.49% |
| CYP inhibitory promiscuity | - | 0.5480 | 54.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5551 | 55.51% |
| Eye corrosion | - | 0.9197 | 91.97% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.5479 | 54.79% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8432 | 84.32% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.4896 | 48.96% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | + | 0.5823 | 58.23% |
| Androgen receptor binding | + | 0.5248 | 52.48% |
| Thyroid receptor binding | - | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | - | 0.4850 | 48.50% |
| Aromatase binding | - | 0.6475 | 64.75% |
| PPAR gamma | + | 0.6606 | 66.06% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 96.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.89% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.33% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.25% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.47% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.18% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.62% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.14% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21602988 |
| LOTUS | LTS0170386 |
| wikiData | Q105342407 |