5-Bromo-3-methyl-7,8b-bis(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
| Internal ID | ce17bd4f-2169-437c-a420-c8f092343e3f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 5-bromo-3-methyl-7,8b-bis(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29BrN2O/c1-13(2)6-7-15-12-16(22)18-17(19(15)25)21(9-8-14(3)4)10-11-24(5)20(21)23-18/h6,8,12,20,23,25H,7,9-11H2,1-5H3 |
| InChI Key | HFPWSDSFBVKNTG-UHFFFAOYSA-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) | 35.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-Bromo-3-methyl-7,8b-bis(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5-bromo-3-methyl-78b-bis3-methylbut-2-enyl-123a4-tetrahydropyrrolo23-bindol-8-ol.jpg "2D Structure of 5-Bromo-3-methyl-7,8b-bis(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 | + | 0.7753 | 77.53% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5122 | 51.22% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7652 | 76.52% |
| P-glycoprotein inhibitior | - | 0.7307 | 73.07% |
| P-glycoprotein substrate | + | 0.6627 | 66.27% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| 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 | - | 0.8099 | 80.99% |
| 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 | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.8977 | 89.77% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7159 | 71.59% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6308 | 63.08% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9452 | 94.52% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.5797 | 57.97% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.6648 | 66.48% |
| Glucocorticoid receptor binding | + | 0.7069 | 70.69% |
| Aromatase binding | - | 0.5662 | 56.62% |
| PPAR gamma | + | 0.8474 | 84.74% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.30% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.47% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.23% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.00% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.83% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.12% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.09% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.94% | 91.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.65% | 82.38% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.35% | 93.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.10% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.04% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.57% | 93.04% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.10% | 92.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.87% | 96.39% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.84% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75069086 |
| LOTUS | LTS0230930 |
| wikiData | Q105027450 |