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N-[2-[2-[[3-[3-bromo-4-[3-bromo-5-[3-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-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 7d191511-3227-48bf-afea-9059ed485204
Taxonomy Lignans, neolignans and related compounds
IUPAC Name N-[2-[2-[[3-[3-bromo-4-[3-bromo-5-[3-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H46Br4N8O12S4/c45-28-15-24(1-4-36(28)57)19-32(53-64)41(60)49-7-11-69-70-13-9-51-43(62)34(55-66)21-26-3-6-38(30(47)17-26)68-39-23-27(18-31(48)40(39)59)22-35(56-67)44(63)52-10-14-72-71-12-8-50-42(61)33(54-65)20-25-2-5-37(58)29(46)16-25/h1-6,15-18,23,57-59,64-67H,7-14,19-22H2,(H,49,60)(H,50,61)(H,51,62)(H,52,63)
InChI Key PHUBBXZZBWPBDO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H46Br4N8O12S4
Molecular Weight 1326.80 g/mol
Exact Mass 1325.88106 g/mol
Topological Polar Surface Area (TPSA) 418.00 Ų
XlogP 9.50
Atomic LogP (AlogP) 7.76
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[2-[[3-[3-bromo-4-[3-bromo-5-[3-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-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 + 0.8728 87.28%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6874 68.74%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8943 89.43%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate - 0.6250 62.50%
CYP3A4 substrate + 0.5964 59.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8309 83.09%
CYP3A4 inhibition + 0.5300 53.00%
CYP2C9 inhibition - 0.6511 65.11%
CYP2C19 inhibition - 0.5523 55.23%
CYP2D6 inhibition - 0.7993 79.93%
CYP1A2 inhibition - 0.5620 56.20%
CYP2C8 inhibition + 0.6976 69.76%
CYP inhibitory promiscuity + 0.5722 57.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5709 57.09%
Carcinogenicity (trinary) Non-required 0.5881 58.81%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7509 75.09%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3676 36.76%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8304 83.04%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7805 78.05%
Acute Oral Toxicity (c) III 0.6143 61.43%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.6053 60.53%
Glucocorticoid receptor binding + 0.6074 60.74%
Aromatase binding + 0.6705 67.05%
PPAR gamma + 0.7172 71.72%
Honey bee toxicity - 0.7780 77.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9754 97.54%

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 96.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.02% 99.17%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 92.75% 83.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.73% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.14% 99.15%
CHEMBL1255126 O15151 Protein Mdm4 88.48% 90.20%
CHEMBL4208 P20618 Proteasome component C5 87.81% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.52% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.41% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.46% 90.71%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.22% 92.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.79% 92.88%
CHEMBL2535 P11166 Glucose transporter 82.71% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.46% 95.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.59% 94.01%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.45% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.50% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.07% 95.56%

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 73837778
LOTUS LTS0209508
wikiData Q105209225