7,9-Dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4,5-dione
| Internal ID | 3b923d03-c3af-4e1b-874b-0577ecbf63bc |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 7,9-dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4,5-dione |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1Br)O)C(=O)C(=O)C3(C2C(CC3)C(C)C)C)Br |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1Br)O)C(=O)C(=O)C3(C2C(CC3)C(C)C)C)Br |
| InChI | InChI=1S/C18H20Br2O3/c1-7(2)9-5-6-18(4)12(9)10-11(16(22)17(18)23)15(21)14(20)8(3)13(10)19/h7,9,12,21H,5-6H2,1-4H3 |
| InChI Key | XKEGJOWTEPEJJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20Br2O3 |
| Molecular Weight | 444.20 g/mol |
| Exact Mass | 443.97587 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 7,9-Dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/461f9f90-83e9-11ee-b27b-7dee0d3c9603.jpg "2D Structure of 7,9-Dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4,5-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.25% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.29% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.04% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.84% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.82% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.34% | 93.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.58% | 95.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 82.82% | 89.76% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.08% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.81% | 93.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.70% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.98% | 91.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.91% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.64% | 96.09% |
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.
To see more specific details click the taxa you are interested in.
| Capsicum annuum |
| Rosa foetida |
| PubChem | 85154147 |
| LOTUS | LTS0084615 |
| wikiData | Q105112975 |