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(2E)-3-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

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 817540d1-74c9-4049-a397-9ee1490ec362
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (2E)-3-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILES (Canonical) C1=CC(=C(C=C1CCNC(=O)C(=NO)CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C=C4)O)Br)Br)O)Br)Br)O
SMILES (Isomeric) C1=CC(=C(C=C1CCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)C/C(=N\O)/C(=O)NCCC4=CC(=C(C=C4)O)Br)Br)O)Br)Br)O
InChI InChI=1S/C34H30Br4N4O8/c35-22-11-18(1-4-28(22)43)7-9-39-33(46)26(41-48)15-20-3-6-30(24(37)13-20)50-31-17-21(14-25(38)32(31)45)16-27(42-49)34(47)40-10-8-19-2-5-29(44)23(36)12-19/h1-6,11-14,17,43-45,48-49H,7-10,15-16H2,(H,39,46)(H,40,47)/b41-26+,42-27+
InChI Key RURSOOIGTCPMID-DDTNVXSTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30Br4N4O8
Molecular Weight 942.20 g/mol
Exact Mass 941.87562 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.11
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E)-3-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8694 86.94%
Caco-2 - 0.8738 87.38%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9343 93.43%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate - 0.5692 56.92%
CYP3A4 substrate + 0.5908 59.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8231 82.31%
CYP3A4 inhibition - 0.5688 56.88%
CYP2C9 inhibition - 0.6819 68.19%
CYP2C19 inhibition - 0.5781 57.81%
CYP2D6 inhibition - 0.8144 81.44%
CYP1A2 inhibition - 0.5385 53.85%
CYP2C8 inhibition + 0.8147 81.47%
CYP inhibitory promiscuity - 0.5093 50.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5711 57.11%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6182 61.82%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8446 84.46%
Acute Oral Toxicity (c) III 0.6404 64.04%
Estrogen receptor binding + 0.7694 76.94%
Androgen receptor binding + 0.7714 77.14%
Thyroid receptor binding + 0.5638 56.38%
Glucocorticoid receptor binding + 0.5903 59.03%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.7196 71.96%
Honey bee toxicity - 0.8211 82.11%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5799 57.99%
Fish aquatic toxicity + 0.8988 89.88%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.77% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.11% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.73% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.19% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.37% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.33% 94.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 88.69% 83.65%
CHEMBL1255126 O15151 Protein Mdm4 87.87% 90.20%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.28% 95.17%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 87.11% 94.01%
CHEMBL4208 P20618 Proteasome component C5 86.85% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.25% 94.45%
CHEMBL2535 P11166 Glucose transporter 82.99% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.78% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.44% 98.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.14% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.80% 86.92%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 101596744
LOTUS LTS0057798
wikiData Q104402910