(3aS,8bS)-5,7-dibromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
| Internal ID | e972ec7d-4a2f-44a8-b804-b61646dcd9bd |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aS,8bS)-5,7-dibromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol |
| SMILES (Canonical) | CC(=CCCC(=CCC12CCN(C1NC3=C2C(=C(C=C3Br)Br)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C[C@@]12CCN([C@@H]1NC3=C2C(=C(C=C3Br)Br)O)C)/C)C |
| InChI | InChI=1S/C21H28Br2N2O/c1-13(2)6-5-7-14(3)8-9-21-10-11-25(4)20(21)24-18-15(22)12-16(23)19(26)17(18)21/h6,8,12,20,24,26H,5,7,9-11H2,1-4H3/b14-8+/t20-,21-/m0/s1 |
| InChI Key | PFOHXQUYBHBQAB-NSIHMLPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28Br2N2O |
| Molecular Weight | 484.30 g/mol |
| Exact Mass | 484.05479 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (3aS,8bS)-5,7-dibromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0e726780-85b1-11ee-b2ed-f54605bcb987.jpg "2D Structure of (3aS,8bS)-5,7-dibromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol")
| 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 | 98.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 92.09% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.68% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.50% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.19% | 97.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.44% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.83% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.42% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.29% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.36% | 93.99% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.91% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.72% | 95.51% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.43% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.96% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.47% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.12% | 91.24% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.08% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.72% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.06% | 95.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.70% | 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 | 44557715 |
| LOTUS | LTS0070975 |
| wikiData | Q105207879 |