(3aS,8bS)-6-bromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-ol
| Internal ID | 8397cd0d-5b62-4316-98fe-28d3bf07d3e4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aS,8bS)-6-bromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-ol |
| SMILES (Canonical) | CC(=CCCC(=CCC12CCN(C1NC3=C2C=CC(=C3O)Br)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C[C@@]12CCN([C@@H]1NC3=C2C=CC(=C3O)Br)C)/C)C |
| InChI | InChI=1S/C21H29BrN2O/c1-14(2)6-5-7-15(3)10-11-21-12-13-24(4)20(21)23-18-16(21)8-9-17(22)19(18)25/h6,8-10,20,23,25H,5,7,11-13H2,1-4H3/b15-10+/t20-,21-/m0/s1 |
| InChI Key | XZWZAEHOBMJOPL-CCHDSSJHSA-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 | 6.20 |
| 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)-6-bromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5e03b840-85e4-11ee-890e-5346c6672305.jpg "2D Structure of (3aS,8bS)-6-bromo-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.7262 | 72.62% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5181 | 51.81% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7783 | 77.83% |
| P-glycoprotein inhibitior | - | 0.6009 | 60.09% |
| P-glycoprotein substrate | + | 0.7102 | 71.02% |
| CYP3A4 substrate | + | 0.6381 | 63.81% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7003 | 70.03% |
| CYP3A4 inhibition | - | 0.8652 | 86.52% |
| CYP2C9 inhibition | - | 0.6461 | 64.61% |
| CYP2C19 inhibition | - | 0.5576 | 55.76% |
| CYP2D6 inhibition | - | 0.6450 | 64.50% |
| CYP1A2 inhibition | - | 0.5634 | 56.34% |
| CYP2C8 inhibition | - | 0.7865 | 78.65% |
| CYP inhibitory promiscuity | + | 0.5702 | 57.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8732 | 87.32% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.8929 | 89.29% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9263 | 92.63% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9204 | 92.04% |
| Acute Oral Toxicity (c) | III | 0.5720 | 57.20% |
| Estrogen receptor binding | + | 0.5789 | 57.89% |
| Androgen receptor binding | + | 0.6601 | 66.01% |
| Thyroid receptor binding | + | 0.6969 | 69.69% |
| Glucocorticoid receptor binding | + | 0.5950 | 59.50% |
| Aromatase binding | + | 0.6344 | 63.44% |
| PPAR gamma | + | 0.7546 | 75.46% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 98.61% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.64% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.53% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.51% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.88% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.87% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.25% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.21% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.38% | 93.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.35% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.26% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21776594 |
| LOTUS | LTS0243480 |
| wikiData | Q105345229 |