(9S,10S,10aR)-9-bromo-10-[2-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid
| Internal ID | e9a6aac0-e9f1-466c-a4d3-294ce6db64a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (9S,10S,10aR)-9-bromo-10-[2-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid |
| SMILES (Canonical) | CC1(C(CCC(=C)C1CCC2(C(CCC3=COC4=C(CC32)C=C(C=C4)C(=O)O)Br)C)Br)C |
| SMILES (Isomeric) | C[C@]1([C@H](CCC2=COC3=C(C[C@H]21)C=C(C=C3)C(=O)O)Br)CCC4C(=C)CCC(C4(C)C)Br |
| InChI | InChI=1S/C27H34Br2O3/c1-16-5-9-23(28)26(2,3)20(16)11-12-27(4)21-14-19-13-17(25(30)31)6-8-22(19)32-15-18(21)7-10-24(27)29/h6,8,13,15,20-21,23-24H,1,5,7,9-12,14H2,2-4H3,(H,30,31)/t20?,21-,23?,24+,27+/m1/s1 |
| InChI Key | PSYSMHVCBGMCIW-PKJCGBGGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34Br2O3 |
| Molecular Weight | 566.40 g/mol |
| Exact Mass | 566.08542 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (9S,10S,10aR)-9-bromo-10-[2-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92ed1690-860e-11ee-80a7-49dfb2e246be.jpg "2D Structure of (9S,10S,10aR)-9-bromo-10-[2-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.92% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.02% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.42% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.78% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
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 | 163185666 |
| LOTUS | LTS0186787 |
| wikiData | Q105214478 |