2,8-dibromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-9-methoxy-4-methyl-3-(3-methylbut-2-enoxy)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
| Internal ID | d189c676-ec99-4eea-880d-d1318e60bcc6 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,8-dibromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-9-methoxy-4-methyl-3-(3-methylbut-2-enoxy)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| SMILES (Canonical) | CC=C(C)C1=C2C(=C(C(=C1Br)OC)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OCC=C(C)C)Br)C(=CC)C |
| SMILES (Isomeric) | C/C=C(/C)\C1=C2C(=C(C(=C1Br)OC)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OCC=C(C)C)Br)/C(=C/C)/C |
| InChI | InChI=1S/C29H30Br2O6/c1-9-15(5)19-21-26(18(13-32)27(34-8)22(19)30)36-28-20(16(6)10-2)23(31)24(35-12-11-14(3)4)17(7)25(28)37-29(21)33/h9-11,13H,12H2,1-8H3/b15-9-,16-10+ |
| InChI Key | MARCXTHIFQNPLR-CKOAPEAFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30Br2O6 |
| Molecular Weight | 634.40 g/mol |
| Exact Mass | 634.03886 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 8.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2,8-dibromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-9-methoxy-4-methyl-3-(3-methylbut-2-enoxy)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/107a1300-83b7-11ee-9b6a-1fbdddffaa91.jpg "2D Structure of 2,8-dibromo-7-[(Z)-but-2-en-2-yl]-1-[(E)-but-2-en-2-yl]-9-methoxy-4-methyl-3-(3-methylbut-2-enoxy)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5481 | 54.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4790 | 47.90% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.7566 | 75.66% |
| OATP1B3 inhibitior | + | 0.9132 | 91.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9903 | 99.03% |
| P-glycoprotein inhibitior | + | 0.8686 | 86.86% |
| P-glycoprotein substrate | - | 0.7097 | 70.97% |
| CYP3A4 substrate | + | 0.6025 | 60.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.6162 | 61.62% |
| CYP2C9 inhibition | + | 0.5931 | 59.31% |
| CYP2C19 inhibition | + | 0.6314 | 63.14% |
| CYP2D6 inhibition | - | 0.8084 | 80.84% |
| CYP1A2 inhibition | + | 0.5167 | 51.67% |
| CYP2C8 inhibition | + | 0.6617 | 66.17% |
| CYP inhibitory promiscuity | + | 0.7496 | 74.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8748 | 87.48% |
| Carcinogenicity (trinary) | Non-required | 0.4857 | 48.57% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.7539 | 75.39% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7140 | 71.40% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5077 | 50.77% |
| skin sensitisation | - | 0.7412 | 74.12% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.5471 | 54.71% |
| Estrogen receptor binding | + | 0.8661 | 86.61% |
| Androgen receptor binding | - | 0.5973 | 59.73% |
| Thyroid receptor binding | + | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | + | 0.7174 | 71.74% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | + | 0.7720 | 77.20% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.83% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.22% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.22% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.63% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.90% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.62% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.58% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.41% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.66% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.08% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 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 | 101001121 |
| LOTUS | LTS0226021 |
| wikiData | Q105160472 |