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(3aS,8bR)-6,7-dibromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID cf0765a6-30ab-41af-9119-78c202f427cd
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (3aS,8bR)-6,7-dibromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H20Br2N2/c1-5-15(2,3)16-6-7-20(4)14(16)19-13-9-12(18)11(17)8-10(13)16/h5,8-9,14,19H,1,6-7H2,2-4H3/t14-,16+/m0/s1
InChI Key FFJCLGDTESJQRJ-GOEBONIOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H20Br2N2
Molecular Weight 400.20 g/mol
Exact Mass 399.99727 g/mol
Topological Polar Surface Area (TPSA) 15.30 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3aS,8bR)-6,7-dibromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 + 0.6615 66.15%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.7062 70.62%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8985 89.85%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7979 79.79%
P-glycoprotein inhibitior - 0.9131 91.31%
P-glycoprotein substrate - 0.5982 59.82%
CYP3A4 substrate + 0.5807 58.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7040 70.40%
CYP3A4 inhibition - 0.7455 74.55%
CYP2C9 inhibition - 0.7997 79.97%
CYP2C19 inhibition - 0.6297 62.97%
CYP2D6 inhibition - 0.7251 72.51%
CYP1A2 inhibition - 0.5467 54.67%
CYP2C8 inhibition - 0.8742 87.42%
CYP inhibitory promiscuity - 0.5443 54.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8722 87.22%
Carcinogenicity (trinary) Non-required 0.6248 62.48%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7227 72.27%
Skin corrosion - 0.8538 85.38%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7643 76.43%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8021 80.21%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7477 74.77%
Acute Oral Toxicity (c) III 0.5643 56.43%
Estrogen receptor binding + 0.6632 66.32%
Androgen receptor binding + 0.6449 64.49%
Thyroid receptor binding + 0.7900 79.00%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding - 0.4910 49.10%
PPAR gamma + 0.6362 63.62%
Honey bee toxicity - 0.8504 85.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9882 98.82%

Targets

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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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.80% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.70% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.87% 91.03%
CHEMBL238 Q01959 Dopamine transporter 92.73% 95.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.25% 90.24%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.47% 89.62%
CHEMBL228 P31645 Serotonin transporter 88.13% 95.51%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.90% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.70% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 87.53% 94.75%
CHEMBL2581 P07339 Cathepsin D 87.44% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.12% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.44% 94.45%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 86.44% 88.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.04% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.94% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.98% 90.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.59% 90.93%
CHEMBL233 P35372 Mu opioid receptor 82.88% 97.93%
CHEMBL4072 P07858 Cathepsin B 81.43% 93.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.05% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.98% 98.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.98% 100.00%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 80.36% 98.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.02% 94.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44557711
LOTUS LTS0155861
wikiData Q104994475