(3E,6S,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-ol
| Internal ID | 03a67cd1-81d8-483e-8352-595dee6c30cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (3E,6S,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-ol |
| 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/h5,9-12,14-16,21-22H,3-4,6-8,13H2,1-2H3/b17-5+,18-14+/t21-/m0/s1 |
| InChI Key | YBQMKOGJNNSQNZ-IJNRUUFYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.7120 | 71.20% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5594 | 55.94% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.7595 | 75.95% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | + | 0.6238 | 62.38% |
| P-glycoprotein substrate | - | 0.6702 | 67.02% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.6598 | 65.98% |
| CYP3A4 inhibition | - | 0.6759 | 67.59% |
| CYP2C9 inhibition | - | 0.8078 | 80.78% |
| CYP2C19 inhibition | - | 0.7296 | 72.96% |
| CYP2D6 inhibition | - | 0.8798 | 87.98% |
| CYP1A2 inhibition | - | 0.6030 | 60.30% |
| CYP2C8 inhibition | - | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | - | 0.6854 | 68.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9597 | 95.97% |
| Eye irritation | - | 0.7847 | 78.47% |
| Skin irritation | - | 0.5915 | 59.15% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7888 | 78.88% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5571 | 55.71% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5672 | 56.72% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5629 | 56.29% |
| Acute Oral Toxicity (c) | III | 0.7222 | 72.22% |
| Estrogen receptor binding | + | 0.6563 | 65.63% |
| Androgen receptor binding | - | 0.5832 | 58.32% |
| Thyroid receptor binding | + | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | - | 0.5156 | 51.56% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.7407 | 74.07% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5268 | 52.68% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 | 96.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.49% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.42% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.75% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.70% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.95% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14108992 |
| LOTUS | LTS0206372 |
| wikiData | Q105345999 |