5-bromo-7-[[6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]methyl]-8b-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
| Internal ID | 29460c1c-9b9c-4d73-85a7-ccc190ef7af2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 5-bromo-7-[[6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]methyl]-8b-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H50Br2N4O/c1-9-36(5,6)38-18-20-43(8)35(38)44(30-22-27(39)13-14-28(30)38)23-26-21-29(40)32-31(33(26)45)37(17-19-42(7)34(37)41-32)16-15-25(4)12-10-11-24(2)3/h9,11,13-15,21-22,34-35,41,45H,1,10,12,16-20,23H2,2-8H3 |
| InChI Key | DNDQVXIUZMCVPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50Br2N4O |
| Molecular Weight | 738.60 g/mol |
| Exact Mass | 738.23309 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 9.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-bromo-7-[[6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]methyl]-8b-(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/f22239f0-7fa8-11ee-b9ac-09248432a86e.jpg "2D Structure of 5-bromo-7-[[6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]methyl]-8b-(3,7-dimethylocta-2,6-dienyl)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | - | 0.7879 | 78.79% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4997 | 49.97% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9961 | 99.61% |
| P-glycoprotein inhibitior | + | 0.8390 | 83.90% |
| P-glycoprotein substrate | + | 0.7582 | 75.82% |
| CYP3A4 substrate | + | 0.7153 | 71.53% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7003 | 70.03% |
| CYP3A4 inhibition | - | 0.8155 | 81.55% |
| CYP2C9 inhibition | - | 0.6864 | 68.64% |
| CYP2C19 inhibition | - | 0.5277 | 52.77% |
| CYP2D6 inhibition | - | 0.5599 | 55.99% |
| CYP1A2 inhibition | - | 0.5484 | 54.84% |
| CYP2C8 inhibition | + | 0.6755 | 67.55% |
| CYP inhibitory promiscuity | + | 0.6532 | 65.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5924 | 59.24% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8577 | 85.77% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9646 | 96.46% |
| Acute Oral Toxicity (c) | III | 0.5646 | 56.46% |
| Estrogen receptor binding | + | 0.8264 | 82.64% |
| Androgen receptor binding | + | 0.7736 | 77.36% |
| Thyroid receptor binding | + | 0.6535 | 65.35% |
| Glucocorticoid receptor binding | + | 0.7753 | 77.53% |
| Aromatase binding | + | 0.6751 | 67.51% |
| PPAR gamma | + | 0.7490 | 74.90% |
| Honey bee toxicity | - | 0.7189 | 71.89% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 99.59% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.69% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.23% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.40% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.60% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.81% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.41% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.07% | 95.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.60% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.61% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.63% | 91.24% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.28% | 83.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.60% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.60% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.47% | 97.50% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.05% | 95.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.95% | 94.73% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.94% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.88% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.48% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.36% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.24% | 96.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.77% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.28% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.23% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75069122 |
| LOTUS | LTS0109186 |
| wikiData | Q104985504 |