(2R)-2-benzyl-4-methoxy-3-phenyl-2H-furan-5-one
| Internal ID | 77fd6e7c-989b-4b58-90e8-6c33e983608f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-2-benzyl-4-methoxy-3-phenyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O3/c1-20-17-16(14-10-6-3-7-11-14)15(21-18(17)19)12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15-/m1/s1 |
| InChI Key | ZIBSUBYTARIENZ-OAHLLOKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O3 |
| Molecular Weight | 280.30 g/mol |
| Exact Mass | 280.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8786 | 87.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7362 | 73.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9359 | 93.59% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7127 | 71.27% |
| P-glycoprotein inhibitior | - | 0.7786 | 77.86% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | - | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8445 | 84.45% |
| CYP3A4 inhibition | - | 0.8268 | 82.68% |
| CYP2C9 inhibition | - | 0.6179 | 61.79% |
| CYP2C19 inhibition | + | 0.8458 | 84.58% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | + | 0.5669 | 56.69% |
| CYP2C8 inhibition | - | 0.6189 | 61.89% |
| CYP inhibitory promiscuity | + | 0.9535 | 95.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Danger | 0.4489 | 44.89% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.6397 | 63.97% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7704 | 77.04% |
| Micronuclear | + | 0.6603 | 66.03% |
| Hepatotoxicity | + | 0.5209 | 52.09% |
| skin sensitisation | - | 0.7131 | 71.31% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4788 | 47.88% |
| Acute Oral Toxicity (c) | III | 0.5227 | 52.27% |
| Estrogen receptor binding | + | 0.5690 | 56.90% |
| Androgen receptor binding | + | 0.6923 | 69.23% |
| Thyroid receptor binding | - | 0.6986 | 69.86% |
| Glucocorticoid receptor binding | - | 0.5213 | 52.13% |
| Aromatase binding | + | 0.6409 | 64.09% |
| PPAR gamma | - | 0.6262 | 62.62% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 97.08% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.69% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.01% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.69% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.67% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.31% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163002029 |
| LOTUS | LTS0165990 |
| wikiData | Q105376226 |