(3aS,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
| Internal ID | 00864955-9b06-4525-9d09-bccbdadef154 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aS,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole |
| SMILES (Canonical) | CC(=CCN1C2C(CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C |
| SMILES (Isomeric) | CC(=CCN1[C@H]2[C@@](CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C |
| InChI | InChI=1S/C21H29BrN2/c1-7-20(4,5)21-11-13-23(6)19(21)24(12-10-15(2)3)18-14-16(22)8-9-17(18)21/h7-10,14,19H,1,11-13H2,2-6H3/t19-,21+/m0/s1 |
| InChI Key | AJYIZQUARKFPEC-PZJWPPBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29BrN2 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 388.15141 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of (3aS,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/c66b0a30-85e0-11ee-9de5-7d2859f93963.jpg "2D Structure of (3aS,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.29% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.18% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.45% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.40% | 90.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.66% | 95.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.63% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.27% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.75% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.49% | 89.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.54% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.94% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.13% | 92.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.95% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.64% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163186256 |
| LOTUS | LTS0080544 |
| wikiData | Q104913464 |