(1E,4S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,8-dien-6-one
| Internal ID | a8fbfa0b-1b23-4e51-ab6b-7b8bd1eeb970 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (1E,4S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,8-dien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O3/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/h3,6-7,9-12,15-17H,4-5,8,13-14H2,1-2H3/b7-3+,18-6+/t17-/m0/s1 |
| InChI Key | PRWULBSJBJQBSA-PPCNIVGDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O3 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6113 | 61.13% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5548 | 55.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7900 | 79.00% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9235 | 92.35% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein inhibitior | - | 0.4862 | 48.62% |
| P-glycoprotein substrate | - | 0.6830 | 68.30% |
| CYP3A4 substrate | + | 0.5662 | 56.62% |
| CYP2C9 substrate | + | 0.5802 | 58.02% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| 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 | - | 0.7274 | 72.74% |
| 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 | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.5479 | 54.79% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5691 | 56.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8766 | 87.66% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.4896 | 48.96% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6313 | 63.13% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | + | 0.5592 | 55.92% |
| Androgen receptor binding | - | 0.5309 | 53.09% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | - | 0.5362 | 53.62% |
| Aromatase binding | - | 0.5416 | 54.16% |
| PPAR gamma | + | 0.6162 | 61.62% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.26% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.35% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.92% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.97% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.50% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10449075 |
| LOTUS | LTS0025098 |
| wikiData | Q105213957 |