(3aS,8bS)-5-bromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
| Internal ID | 713b92cd-d8bb-41fb-aa0b-697a44a7e82c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aS,8bS)-5-bromo-8b-[(2E)-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/C21H29BrN2O/c1-14(2)6-5-7-15(3)10-11-21-12-13-24(4)20(21)23-19-16(22)8-9-17(25)18(19)21/h6,8-10,20,23,25H,5,7,11-13H2,1-4H3/b15-10+/t20-,21-/m0/s1 |
| InChI Key | YFSNZRUSLZKXIV-CCHDSSJHSA-N |
| Popularity | 2 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 | 6.20 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3aS,8bS)-5-bromo-8b-[(2E)-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/2023/11/6b9596a0-862d-11ee-bcd6-13d15027d172.jpg "2D Structure of (3aS,8bS)-5-bromo-8b-[(2E)-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 | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.6689 | 66.89% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4647 | 46.47% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8566 | 85.66% |
| P-glycoprotein inhibitior | - | 0.6013 | 60.13% |
| P-glycoprotein substrate | + | 0.6642 | 66.42% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7003 | 70.03% |
| CYP3A4 inhibition | - | 0.8871 | 88.71% |
| CYP2C9 inhibition | - | 0.6515 | 65.15% |
| CYP2C19 inhibition | - | 0.5575 | 55.75% |
| CYP2D6 inhibition | - | 0.5785 | 57.85% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7983 | 79.83% |
| CYP inhibitory promiscuity | + | 0.5831 | 58.31% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8835 | 88.35% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9875 | 98.75% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.8950 | 89.50% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8892 | 88.92% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5175 | 51.75% |
| skin sensitisation | - | 0.8140 | 81.40% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8583 | 85.83% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | + | 0.6185 | 61.85% |
| Androgen receptor binding | + | 0.6521 | 65.21% |
| Thyroid receptor binding | + | 0.7408 | 74.08% |
| Glucocorticoid receptor binding | + | 0.7024 | 70.24% |
| Aromatase binding | + | 0.6104 | 61.04% |
| PPAR gamma | + | 0.8174 | 81.74% |
| Honey bee toxicity | - | 0.8675 | 86.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 98.78% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.70% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.54% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.96% | 93.99% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.89% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.10% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.01% | 90.08% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.98% | 93.40% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.77% | 97.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.52% | 85.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.16% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.07% | 91.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.01% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.92% | 82.69% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.78% | 92.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.31% | 88.56% |
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 | 44557712 |
| LOTUS | LTS0042305 |
| wikiData | Q105347786 |