5-(2-Oxo-1-benzofuran-3-ylidene)-3-phenyloxolane-2,4-dione
| Internal ID | db3711db-8d6d-4c17-8535-3cc9924b6641 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 5-(2-oxo-1-benzofuran-3-ylidene)-3-phenyloxolane-2,4-dione |
| SMILES (Canonical) | C1=CC=C(C=C1)C2C(=O)C(=C3C4=CC=CC=C4OC3=O)OC2=O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2C(=O)C(=C3C4=CC=CC=C4OC3=O)OC2=O |
| InChI | InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,13H |
| InChI Key | KHHDAVTUBGFTOU-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C18H10O5 |
| Molecular Weight | 306.30 g/mol |
| Exact Mass | 306.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6169 | 61.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7509 | 75.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6005 | 60.05% |
| P-glycoprotein inhibitior | - | 0.5586 | 55.86% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | - | 0.5653 | 56.53% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.5105 | 51.05% |
| CYP2C9 inhibition | + | 0.8340 | 83.40% |
| CYP2C19 inhibition | + | 0.6668 | 66.68% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | + | 0.6589 | 65.89% |
| CYP2C8 inhibition | + | 0.4685 | 46.85% |
| CYP inhibitory promiscuity | + | 0.8477 | 84.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.3693 | 36.93% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | + | 0.8390 | 83.90% |
| Skin irritation | - | 0.5303 | 53.03% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5953 | 59.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6184 | 61.84% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5061 | 50.61% |
| Acute Oral Toxicity (c) | III | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.6324 | 63.24% |
| Androgen receptor binding | + | 0.7852 | 78.52% |
| Thyroid receptor binding | - | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | - | 0.6059 | 60.59% |
| Aromatase binding | - | 0.6593 | 65.93% |
| PPAR gamma | - | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.8380 | 83.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.92% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.43% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.79% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.25% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.42% | 95.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.01% | 94.62% |
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 | 57252052 |
| LOTUS | LTS0184825 |
| wikiData | Q105141152 |