(3aS,8bR)-7-bromo-3-methyl-5,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-[1]benzofuro[2,3-b]pyrrol-8-amine
| Internal ID | f81c09df-9039-4210-a8cd-05679ffd1003 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (3aS,8bR)-7-bromo-3-methyl-5,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-[1]benzofuro[2,3-b]pyrrol-8-amine |
| SMILES (Canonical) | CC(=CCC1=CC(=C(C2=C1OC3C2(CCN3C)CC=C(C)C)N)Br)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C(C2=C1O[C@H]3[C@@]2(CCN3C)CC=C(C)C)N)Br)C |
| InChI | InChI=1S/C21H29BrN2O/c1-13(2)6-7-15-12-16(22)18(23)17-19(15)25-20-21(17,9-8-14(3)4)10-11-24(20)5/h6,8,12,20H,7,9-11,23H2,1-5H3/t20-,21+/m0/s1 |
| InChI Key | SQMRGQPMSRIJKQ-LEWJYISDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29BrN2O |
| Molecular Weight | 405.40 g/mol |
| Exact Mass | 404.14633 g/mol |
| Topological Polar Surface Area (TPSA) | 38.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (3aS,8bR)-7-bromo-3-methyl-5,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-[1]benzofuro[2,3-b]pyrrol-8-amine](https://plantaedb.com/storage/docs/compounds/2023/11/21650950-85d9-11ee-ab08-13f71df7fa8d.jpg "2D Structure of (3aS,8bR)-7-bromo-3-methyl-5,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-[1]benzofuro[2,3-b]pyrrol-8-amine")
| 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 | 98.23% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.02% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.28% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.00% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 89.48% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.87% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.29% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.69% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.39% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.93% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.85% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.53% | 96.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.04% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.59% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.21% | 93.04% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.67% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.63% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.55% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.16% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.15% | 93.40% |
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.
| There are no matching plants. |
| PubChem | 163186996 |
| LOTUS | LTS0099410 |
| wikiData | Q105258169 |