9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid
| Internal ID | 1aa19c03-9d96-455d-939f-4687c9459a6c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid |
| SMILES (Canonical) | CC1(C(CCC(C1CCC2(C(CC=C3C2CC4=C(C=CC(=C4)C(=O)O)OC3)Br)C)(C)O)Br)C |
| SMILES (Isomeric) | CC1(C(CCC(C1CCC2(C(CC=C3C2CC4=C(C=CC(=C4)C(=O)O)OC3)Br)C)(C)O)Br)C |
| InChI | InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5-7,13,19,21-23,32H,8-12,14-15H2,1-4H3,(H,30,31) |
| InChI Key | HKJSNLGQALZKKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36Br2O4 |
| Molecular Weight | 584.40 g/mol |
| Exact Mass | 584.09599 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of 9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da6db8c0-8582-11ee-87e9-2fc60395fe81.jpg "2D Structure of 9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.25% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.48% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.44% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.80% | 96.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.58% | 95.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.60% | 89.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.56% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.83% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.16% | 93.00% |
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 | 74065853 |
| LOTUS | LTS0211500 |
| wikiData | Q105029702 |