4,21-Dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one
| Internal ID | 135ed6ce-191c-4e7a-9286-d05e5c159024 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4,21-dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one |
| SMILES (Canonical) | CCC1C(CC=CCC=CCC#CCCCCC2=CC(=O)C(=C(O1)O2)Br)Br |
| SMILES (Isomeric) | CCC1C(CC=CCC=CCC#CCCCCC2=CC(=O)C(=C(O1)O2)Br)Br |
| InChI | InChI=1S/C22H26Br2O3/c1-2-20-18(23)15-13-11-9-7-5-3-4-6-8-10-12-14-17-16-19(25)21(24)22(26-17)27-20/h5,7,11,13,16,18,20H,2-3,8-10,12,14-15H2,1H3 |
| InChI Key | UGBPUPWKCCXBOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26Br2O3 |
| Molecular Weight | 498.20 g/mol |
| Exact Mass | 498.02282 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,21-Dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/421-dibromo-3-ethyl-222-dioxabicyclo1631docosa-1216918-tetraen-12-yn-20-one.jpg "2D Structure of 4,21-Dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.5423 | 54.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5903 | 59.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7905 | 79.05% |
| P-glycoprotein inhibitior | + | 0.5831 | 58.31% |
| P-glycoprotein substrate | - | 0.6449 | 64.49% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.6633 | 66.33% |
| CYP2C9 inhibition | - | 0.6631 | 66.31% |
| CYP2C19 inhibition | + | 0.5348 | 53.48% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.6248 | 62.48% |
| CYP2C8 inhibition | - | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | - | 0.5813 | 58.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8434 | 84.34% |
| Carcinogenicity (trinary) | Non-required | 0.4393 | 43.93% |
| Eye corrosion | - | 0.9475 | 94.75% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7628 | 76.28% |
| Micronuclear | - | 0.7326 | 73.26% |
| Hepatotoxicity | + | 0.7357 | 73.57% |
| skin sensitisation | - | 0.6789 | 67.89% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8857 | 88.57% |
| Acute Oral Toxicity (c) | III | 0.5101 | 51.01% |
| Estrogen receptor binding | + | 0.6662 | 66.62% |
| Androgen receptor binding | + | 0.5943 | 59.43% |
| Thyroid receptor binding | - | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | + | 0.6956 | 69.56% |
| Aromatase binding | + | 0.5417 | 54.17% |
| PPAR gamma | + | 0.7010 | 70.10% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 95.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.85% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.76% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.44% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.08% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.96% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.25% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.18% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.03% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052113 |
| LOTUS | LTS0082569 |
| wikiData | Q105272250 |