1,7-bis[(E)-but-2-en-2-yl]-2-chloro-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
| Internal ID | b049ad99-859d-4db4-9647-c73dae86bc03 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 1,7-bis[(E)-but-2-en-2-yl]-2-chloro-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25ClO5/c1-8-11(3)15-10-16(28-7)13(5)21-18(15)24(27)30-22-14(6)20(26)19(25)17(12(4)9-2)23(22)29-21/h8-10,26H,1-7H3/b11-8+,12-9+ |
| InChI Key | RQNMKGDKKQRCKL-HZOWPXDZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H25ClO5 |
| Molecular Weight | 428.90 g/mol |
| Exact Mass | 428.1390516 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| NSC-625060 |
| CHEMBL4870925 |
![2D Structure of 1,7-bis[(E)-but-2-en-2-yl]-2-chloro-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca8763a0-8551-11ee-9b8b-db2007de174a.jpg "2D Structure of 1,7-bis[(E)-but-2-en-2-yl]-2-chloro-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.8056 | 80.56% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5423 | 54.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3288 | 32.88% |
| OATP1B3 inhibitior | - | 0.2613 | 26.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9189 | 91.89% |
| P-glycoprotein inhibitior | + | 0.5858 | 58.58% |
| P-glycoprotein substrate | - | 0.8340 | 83.40% |
| CYP3A4 substrate | + | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.5394 | 53.94% |
| CYP2C9 inhibition | - | 0.7548 | 75.48% |
| CYP2C19 inhibition | + | 0.6136 | 61.36% |
| CYP2D6 inhibition | - | 0.8330 | 83.30% |
| CYP1A2 inhibition | - | 0.7930 | 79.30% |
| CYP2C8 inhibition | + | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | + | 0.6344 | 63.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8201 | 82.01% |
| Carcinogenicity (trinary) | Danger | 0.7283 | 72.83% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.6290 | 62.90% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | + | 0.5299 | 52.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5124 | 51.24% |
| Micronuclear | + | 0.7248 | 72.48% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7854 | 78.54% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6262 | 62.62% |
| Acute Oral Toxicity (c) | II | 0.4368 | 43.68% |
| Estrogen receptor binding | + | 0.8698 | 86.98% |
| Androgen receptor binding | - | 0.4878 | 48.78% |
| Thyroid receptor binding | + | 0.7412 | 74.12% |
| Glucocorticoid receptor binding | + | 0.6663 | 66.63% |
| Aromatase binding | + | 0.5842 | 58.42% |
| PPAR gamma | + | 0.8345 | 83.45% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.42% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.25% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.01% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.90% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.19% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.54% | 83.82% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 84.30% | 91.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.26% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5387597 |
| LOTUS | LTS0144939 |
| wikiData | Q105340373 |