(5R)-5-(1E)-1,3-Butadien-1-yl-3-(1E)-1-propen-1-yl-2(5H)-furanone
| Internal ID | 50fde8e5-9aa6-4a2c-b400-703052661e83 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-2-[(1E)-buta-1,3-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one |
| SMILES (Canonical) | CC=CC1=CC(OC1=O)C=CC=C |
| SMILES (Isomeric) | C/C=C/C1=C[C@H](OC1=O)/C=C/C=C |
| InChI | InChI=1S/C11H12O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3-8,10H,1H2,2H3/b6-4+,7-5+/t10-/m1/s1 |
| InChI Key | QGERFWROLPOCAG-YZABNELQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O2 |
| Molecular Weight | 176.21 g/mol |
| Exact Mass | 176.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (5R)-5-(1E)-1,3-Butadien-1-yl-3-(1E)-1-propen-1-yl-2(5H)-furanone |
| RefChem:209587 |
| DTXSID701168783 |
| 5(r)-(1e)-1,3-butadien-1-yl-3-(1e)-1-propen-1-yl-2(5h)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8537 | 85.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6131 | 61.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8760 | 87.60% |
| P-glycoprotein inhibitior | - | 0.9761 | 97.61% |
| P-glycoprotein substrate | - | 0.9431 | 94.31% |
| CYP3A4 substrate | - | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.6255 | 62.55% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.9540 | 95.40% |
| CYP2C9 inhibition | - | 0.9419 | 94.19% |
| CYP2C19 inhibition | - | 0.7123 | 71.23% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.7202 | 72.02% |
| CYP2C8 inhibition | - | 0.9003 | 90.03% |
| CYP inhibitory promiscuity | - | 0.5932 | 59.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7944 | 79.44% |
| Carcinogenicity (trinary) | Non-required | 0.4592 | 45.92% |
| Eye corrosion | + | 0.7970 | 79.70% |
| Eye irritation | + | 0.8776 | 87.76% |
| Skin irritation | + | 0.6494 | 64.94% |
| Skin corrosion | - | 0.7032 | 70.32% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7155 | 71.55% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.7142 | 71.42% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | III | 0.7467 | 74.67% |
| Estrogen receptor binding | - | 0.6491 | 64.91% |
| Androgen receptor binding | - | 0.8496 | 84.96% |
| Thyroid receptor binding | - | 0.7351 | 73.51% |
| Glucocorticoid receptor binding | - | 0.8166 | 81.66% |
| Aromatase binding | - | 0.6128 | 61.28% |
| PPAR gamma | - | 0.8128 | 81.28% |
| Honey bee toxicity | - | 0.5320 | 53.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8644 | 86.44% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.80% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.37% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.32% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.59% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.61% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.99% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.67% | 98.95% |
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 | 10965058 |
| LOTUS | LTS0157012 |
| wikiData | Q105219985 |