2,5-Furandione, 3-phenyl-4-(phenylmethyl)-
| Internal ID | 562199ac-08b0-42fd-a94e-1e760df221cb |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-benzyl-4-phenylfuran-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10H,11H2 |
| InChI Key | NOZUSIWFMDESNF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H12O3 |
| Molecular Weight | 264.27 g/mol |
| Exact Mass | 264.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 2,5-Furandione, 3-phenyl-4-(phenylmethyl)- |
| DTXSID80438645 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7916 | 79.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7575 | 75.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6100 | 61.00% |
| P-glycoprotein inhibitior | - | 0.9105 | 91.05% |
| P-glycoprotein substrate | - | 0.9835 | 98.35% |
| CYP3A4 substrate | - | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.5604 | 56.04% |
| CYP2C19 inhibition | + | 0.5394 | 53.94% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.5883 | 58.83% |
| CYP2C8 inhibition | - | 0.8352 | 83.52% |
| CYP inhibitory promiscuity | + | 0.8200 | 82.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8271 | 82.71% |
| Carcinogenicity (trinary) | Non-required | 0.4049 | 40.49% |
| Eye corrosion | - | 0.9140 | 91.40% |
| Eye irritation | + | 0.8464 | 84.64% |
| Skin irritation | - | 0.5564 | 55.64% |
| Skin corrosion | - | 0.8759 | 87.59% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6268 | 62.68% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5842 | 58.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7052 | 70.52% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | + | 0.6872 | 68.72% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | - | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | - | 0.5260 | 52.60% |
| Aromatase binding | + | 0.7510 | 75.10% |
| PPAR gamma | + | 0.6159 | 61.59% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 96.66% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.23% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.52% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL3761 | Q9HCG7 | Beta-glucosidase | 82.99% | 99.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10355430 |
| LOTUS | LTS0136699 |
| wikiData | Q82254449 |