11H-Dibenzo(b,e)(1,4)dioxepin-11-one
| Internal ID | d875048f-1857-4dae-91e7-4141357f7f56 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | benzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H8O3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h1-8H |
| InChI Key | YCJBWNIROIXYPD-UHFFFAOYSA-N |
| Popularity | 94 references in papers |
| Molecular Formula | C13H8O3 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 11H-Dibenzo[b,e][1,4]dioxepin-11-one |
| 3580-77-6 |
| CHEBI:75940 |
| DTXSID50189334 |
| benzo[b][1,4]benzodioxepin-6-one |
| 11H-Dibenzo(b,e)(1,4)dioxepin-11-one |
| benzo(b)(1,4)benzodioxepin-6-one |
| RefChem:132040 |
| DTXCID80111825 |
| 11H-dibenzo-(b,e)(1,4)dioxepin-11-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7409 | 74.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6212 | 62.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9465 | 94.65% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6868 | 68.68% |
| P-glycoprotein inhibitior | - | 0.8914 | 89.14% |
| P-glycoprotein substrate | - | 0.9905 | 99.05% |
| CYP3A4 substrate | - | 0.6552 | 65.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.7041 | 70.41% |
| CYP2C19 inhibition | - | 0.5244 | 52.44% |
| CYP2D6 inhibition | - | 0.8741 | 87.41% |
| CYP1A2 inhibition | + | 0.7133 | 71.33% |
| CYP2C8 inhibition | - | 0.9268 | 92.68% |
| CYP inhibitory promiscuity | - | 0.7107 | 71.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5399 | 53.99% |
| Eye corrosion | - | 0.9271 | 92.71% |
| Eye irritation | + | 0.9929 | 99.29% |
| Skin irritation | + | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8072 | 80.72% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5119 | 51.19% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7527 | 75.27% |
| Acute Oral Toxicity (c) | III | 0.4474 | 44.74% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7249 | 72.49% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | - | 0.6708 | 67.08% |
| Aromatase binding | + | 0.6792 | 67.92% |
| PPAR gamma | - | 0.4850 | 48.50% |
| Honey bee toxicity | - | 0.8158 | 81.58% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 | 93.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.97% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.87% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 65123 |
| LOTUS | LTS0239107 |
| wikiData | Q27145649 |