2-bromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
| Internal ID | b01f7056-ae12-4427-bd03-7a77a48b66d5 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-bromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25BrO5/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 | DXZNRZKOBNJRHT-QABOREQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H25BrO5 |
| Molecular Weight | 473.40 g/mol |
| Exact Mass | 472.08854 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-bromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/0bdb0ba0-8510-11ee-bd26-b7ba261affe9.jpg "2D Structure of 2-bromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.6692 | 66.92% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4547 | 45.47% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.7205 | 72.05% |
| OATP1B3 inhibitior | + | 0.8185 | 81.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8910 | 89.10% |
| P-glycoprotein inhibitior | - | 0.4614 | 46.14% |
| P-glycoprotein substrate | - | 0.7915 | 79.15% |
| CYP3A4 substrate | + | 0.5607 | 56.07% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | + | 0.5702 | 57.02% |
| CYP2C9 inhibition | - | 0.6710 | 67.10% |
| CYP2C19 inhibition | + | 0.5949 | 59.49% |
| CYP2D6 inhibition | - | 0.8081 | 80.81% |
| CYP1A2 inhibition | - | 0.8240 | 82.40% |
| CYP2C8 inhibition | + | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | + | 0.6704 | 67.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8446 | 84.46% |
| Carcinogenicity (trinary) | Danger | 0.7627 | 76.27% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.7560 | 75.60% |
| Skin irritation | - | 0.7164 | 71.64% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.5064 | 50.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6023 | 60.23% |
| Micronuclear | + | 0.7648 | 76.48% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7981 | 79.81% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7253 | 72.53% |
| Acute Oral Toxicity (c) | II | 0.4191 | 41.91% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | - | 0.5154 | 51.54% |
| Thyroid receptor binding | + | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | + | 0.5906 | 59.06% |
| Aromatase binding | + | 0.5380 | 53.80% |
| PPAR gamma | + | 0.7279 | 72.79% |
| Honey bee toxicity | - | 0.7586 | 75.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.99% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.66% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.53% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.23% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.15% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.69% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.56% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.58% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.81% | 83.82% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.64% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.12% | 93.03% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.94% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
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 | 101001120 |
| LOTUS | LTS0172323 |
| wikiData | Q104991273 |