6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
| Internal ID | c07222c9-d57f-4fac-be4a-e5615f64652f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29BrN2/c1-7-20(4,5)21-12-13-24(6)19(21)23-18-15(9-8-14(2)3)17(22)11-10-16(18)21/h7-8,10-11,19,23H,1,9,12-13H2,2-6H3 |
| InChI Key | JLUYMVPXHOVLPX-UHFFFAOYSA-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) | 15.30 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/25b02ce0-8588-11ee-a3f9-e1c86d169042.jpg "2D Structure of 6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.7436 | 74.36% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5684 | 56.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6632 | 66.32% |
| P-glycoprotein inhibitior | - | 0.6560 | 65.60% |
| P-glycoprotein substrate | + | 0.6478 | 64.78% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.7422 | 74.22% |
| CYP2C19 inhibition | - | 0.6342 | 63.42% |
| CYP2D6 inhibition | - | 0.6829 | 68.29% |
| CYP1A2 inhibition | - | 0.5179 | 51.79% |
| CYP2C8 inhibition | - | 0.8211 | 82.11% |
| CYP inhibitory promiscuity | + | 0.6205 | 62.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8822 | 88.22% |
| Carcinogenicity (trinary) | Non-required | 0.6380 | 63.80% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9887 | 98.87% |
| Skin irritation | - | 0.7331 | 73.31% |
| Skin corrosion | - | 0.8633 | 86.33% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8786 | 87.86% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7944 | 79.44% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9405 | 94.05% |
| Acute Oral Toxicity (c) | III | 0.5732 | 57.32% |
| Estrogen receptor binding | + | 0.6559 | 65.59% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | + | 0.8225 | 82.25% |
| Glucocorticoid receptor binding | + | 0.5695 | 56.95% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.8273 | 82.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 97.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 96.99% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.46% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.56% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.41% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.98% | 91.03% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.21% | 94.01% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.49% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.29% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.07% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.48% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.22% | 94.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.78% | 96.39% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.29% | 85.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.68% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.10% | 95.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.06% | 97.93% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.01% | 95.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.54% | 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.
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| There are no matching plants. |
| PubChem | 23425726 |
| LOTUS | LTS0006322 |
| wikiData | Q105131142 |