1,11-Bis(furan-3-yl)-4,8-dimethylundeca-3,8-dien-6-one
| Internal ID | e954e261-7a2d-4ea7-9c70-5f39cdd1c453 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,8-dien-6-one |
| SMILES (Canonical) | CC(=CCCC1=COC=C1)CC(=O)CC(=CCCC2=COC=C2)C |
| SMILES (Isomeric) | CC(=CCCC1=COC=C1)CC(=O)CC(=CCCC2=COC=C2)C |
| 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/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3 |
| InChI Key | UVWIBVNFUUDGIS-UHFFFAOYSA-N |
| Popularity | 0 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 | 5.00 |
| Atomic LogP (AlogP) | 5.68 |
| 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 | + | 0.6962 | 69.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5548 | 55.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8046 | 80.46% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7874 | 78.74% |
| P-glycoprotein inhibitior | + | 0.6500 | 65.00% |
| P-glycoprotein substrate | - | 0.8712 | 87.12% |
| CYP3A4 substrate | - | 0.5530 | 55.30% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7512 | 75.12% |
| 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 | - | 0.8583 | 85.83% |
| 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 | - | 0.8327 | 83.27% |
| Skin irritation | - | 0.5479 | 54.79% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8641 | 86.41% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.4896 | 48.96% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4806 | 48.06% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | - | 0.4916 | 49.16% |
| Androgen receptor binding | - | 0.6624 | 66.24% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4633 | 46.33% |
| Aromatase binding | + | 0.5229 | 52.29% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.9466 | 94.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 93.43% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.09% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.23% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.98% | 90.71% |
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 | 73836424 |
| LOTUS | LTS0041506 |
| wikiData | Q105280143 |