(4'-Bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl) acetate
| Internal ID | f265dd9c-0349-4d62-adec-760b4b0dea7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (4'-bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(CC12C(C3CCC2(O3)C)(C)C)Br)(C)Cl |
| SMILES (Isomeric) | CC(=O)OC1CC(C(CC12C(C3CCC2(O3)C)(C)C)Br)(C)Cl |
| InChI | InChI=1S/C17H26BrClO3/c1-10(20)21-13-9-15(4,19)11(18)8-17(13)14(2,3)12-6-7-16(17,5)22-12/h11-13H,6-9H2,1-5H3 |
| InChI Key | DVONIFXCMJQOGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26BrClO3 |
| Molecular Weight | 393.70 g/mol |
| Exact Mass | 392.07538 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (4'-Bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/500e6ee0-85d1-11ee-8f14-a597762d2878.jpg "2D Structure of (4'-Bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.69% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.44% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.42% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.17% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.40% | 89.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.56% | 96.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.49% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.24% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.19% | 98.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.96% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.62% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.50% | 95.50% |
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 | 73837236 |
| LOTUS | LTS0079982 |
| wikiData | Q104990262 |