(3aS,8bS)-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-ol
| Internal ID | c7127c19-239f-47a6-a627-58483f9e002a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aS,8bS)-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-ol |
| SMILES (Canonical) | CC(=CCN1C2C(CCN2C)(C3=C1C=C(C=C3)Br)O)C |
| SMILES (Isomeric) | CC(=CCN1[C@H]2[C@](CCN2C)(C3=C1C=C(C=C3)Br)O)C |
| InChI | InChI=1S/C16H21BrN2O/c1-11(2)6-8-19-14-10-12(17)4-5-13(14)16(20)7-9-18(3)15(16)19/h4-6,10,15,20H,7-9H2,1-3H3/t15-,16-/m0/s1 |
| InChI Key | BHONYUMKBVIMLO-HOTGVXAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21BrN2O |
| Molecular Weight | 337.25 g/mol |
| Exact Mass | 336.08373 g/mol |
| Topological Polar Surface Area (TPSA) | 26.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3aS,8bS)-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3as8bs-6-bromo-3-methyl-4-3-methylbut-2-enyl-23a-dihydro-1h-pyrrolo23-bindol-8b-ol.jpg "2D Structure of (3aS,8bS)-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.7885 | 78.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4970 | 49.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8069 | 80.69% |
| P-glycoprotein inhibitior | - | 0.9173 | 91.73% |
| P-glycoprotein substrate | + | 0.5063 | 50.63% |
| CYP3A4 substrate | + | 0.5711 | 57.11% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.7158 | 71.58% |
| CYP3A4 inhibition | - | 0.8986 | 89.86% |
| CYP2C9 inhibition | - | 0.7076 | 70.76% |
| CYP2C19 inhibition | - | 0.5815 | 58.15% |
| CYP2D6 inhibition | - | 0.6002 | 60.02% |
| CYP1A2 inhibition | - | 0.5725 | 57.25% |
| CYP2C8 inhibition | - | 0.8705 | 87.05% |
| CYP inhibitory promiscuity | - | 0.7266 | 72.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8345 | 83.45% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9707 | 97.07% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.8755 | 87.55% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7264 | 72.64% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8045 | 80.45% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8882 | 88.82% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | + | 0.5774 | 57.74% |
| Androgen receptor binding | + | 0.5315 | 53.15% |
| Thyroid receptor binding | + | 0.8114 | 81.14% |
| Glucocorticoid receptor binding | + | 0.6098 | 60.98% |
| Aromatase binding | - | 0.5524 | 55.24% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.9112 | 91.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7657 | 76.57% |
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 | 97.68% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.61% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.74% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.14% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.36% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.91% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.53% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.74% | 95.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.50% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.68% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.67% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.59% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.59% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.10% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.78% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14394918 |
| LOTUS | LTS0088209 |
| wikiData | Q104936132 |