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[2-bromo-4-[2-[[(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyl]phenyl] hydrogen sulfate

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 4818de03-5735-42fc-85ac-36d31087fe39
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Brominated biphenyls > Polybrominated biphenyls
IUPAC Name [2-bromo-4-[2-[[(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyl]phenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H30Br4N4O11S/c35-23-11-17(1-3-29(23)43)5-7-39-33(46)27(41-48)15-19-9-21(31(44)25(37)13-19)22-10-20(14-26(38)32(22)45)16-28(42-49)34(47)40-8-6-18-2-4-30(24(36)12-18)53-54(50,51)52/h1-4,9-14,43-45,48-49H,5-8,15-16H2,(H,39,46)(H,40,47)(H,50,51,52)/b41-27+,42-28+
InChI Key WYKARQCWGVWMCE-CTQPMARESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30Br4N4O11S
Molecular Weight 1022.30 g/mol
Exact Mass 1021.83243 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-bromo-4-[2-[[(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyl]phenyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8734 87.34%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6295 62.95%
OATP2B1 inhibitior + 0.5698 56.98%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7856 78.56%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.5265 52.65%
CYP3A4 substrate + 0.6151 61.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8277 82.77%
CYP3A4 inhibition - 0.7895 78.95%
CYP2C9 inhibition - 0.6388 63.88%
CYP2C19 inhibition - 0.6021 60.21%
CYP2D6 inhibition - 0.8147 81.47%
CYP1A2 inhibition - 0.6238 62.38%
CYP2C8 inhibition + 0.7649 76.49%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.7281 72.81%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9748 97.48%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.5912 59.12%
Human Ether-a-go-go-Related Gene inhibition - 0.4823 48.23%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9053 90.53%
Acute Oral Toxicity (c) III 0.5802 58.02%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding + 0.8068 80.68%
Thyroid receptor binding + 0.6097 60.97%
Glucocorticoid receptor binding + 0.6275 62.75%
Aromatase binding + 0.6058 60.58%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.8182 81.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9781 97.81%

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
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.80% 95.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.51% 85.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.85% 94.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 89.54% 83.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.42% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.63% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.74% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.45% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.93% 99.17%
CHEMBL205 P00918 Carbonic anhydrase II 85.55% 98.44%
CHEMBL1255126 O15151 Protein Mdm4 85.38% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.22% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 84.99% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.88% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.74% 95.56%
CHEMBL2104 Q99571 P2X purinoceptor 4 84.53% 97.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.46% 94.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.26% 96.38%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.91% 90.24%
CHEMBL2535 P11166 Glucose transporter 83.50% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.68% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.17% 94.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.53% 95.50%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.33% 98.11%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 80.72% 89.76%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.17% 96.00%

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 10843681
LOTUS LTS0008465
wikiData Q105322336