5,7-Dibromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
| Internal ID | 9dcf3932-c165-4e57-8289-24c092f50449 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 5,7-dibromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20Br2N2O/c1-9(2)4-5-16-6-7-20(3)15(16)19-13-10(17)8-11(18)14(21)12(13)16/h4,8,15,19,21H,5-7H2,1-3H3 |
| InChI Key | YZJXVTXZQKEAOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20Br2N2O |
| Molecular Weight | 416.20 g/mol |
| Exact Mass | 415.99219 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,7-Dibromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/57-dibromo-3-methyl-8b-3-methylbut-2-enyl-123a4-tetrahydropyrrolo23-bindol-8-ol.jpg "2D Structure of 5,7-Dibromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.8244 | 82.44% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5122 | 51.22% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6012 | 60.12% |
| P-glycoprotein inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein substrate | + | 0.7006 | 70.06% |
| CYP3A4 substrate | + | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7003 | 70.03% |
| CYP3A4 inhibition | - | 0.8344 | 83.44% |
| CYP2C9 inhibition | - | 0.6475 | 64.75% |
| CYP2C19 inhibition | - | 0.5258 | 52.58% |
| CYP2D6 inhibition | - | 0.5778 | 57.78% |
| CYP1A2 inhibition | - | 0.5133 | 51.33% |
| CYP2C8 inhibition | - | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | + | 0.6650 | 66.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9122 | 91.22% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9686 | 96.86% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.8977 | 89.77% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7223 | 72.23% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5878 | 58.78% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9319 | 93.19% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | - | 0.6537 | 65.37% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.7404 | 74.04% |
| Aromatase binding | - | 0.7625 | 76.25% |
| PPAR gamma | + | 0.8012 | 80.12% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 98.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 95.94% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.54% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.29% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.63% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.04% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.79% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.47% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.67% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.23% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.74% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.50% | 93.04% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.50% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.97% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.96% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.42% | 89.62% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.85% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75069085 |
| LOTUS | LTS0167656 |
| wikiData | Q105369288 |