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3-[3-bromo-5-[2,6-dibromo-4-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-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 22a79fb0-50f2-46c1-a49c-cf55c49f7ac3
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 3-[3-bromo-5-[2,6-dibromo-4-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILES (Canonical) C1=CC(=C(C=C1CCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C=C3Br)CC(=NO)C(=O)NCCC4=CC(=C(C=C4)O)Br)Br)Br)O
SMILES (Isomeric) C1=CC(=C(C=C1CCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C=C3Br)CC(=NO)C(=O)NCCC4=CC(=C(C=C4)O)Br)Br)Br)O
InChI InChI=1S/C34H29Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,9-13,16,44-46,49-50H,5-8,14-15H2,(H,40,47)(H,41,48)
InChI Key QLFAUNSOSUFDDN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H29Br5N4O8
Molecular Weight 1021.10 g/mol
Exact Mass 1019.78613 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.87
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 3-[3-bromo-5-[2,6-dibromo-4-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-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 - 0.8720 87.20%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9231 92.31%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate - 0.5669 56.69%
CYP3A4 substrate + 0.5788 57.88%
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 + 0.7827 78.27%
CYP inhibitory promiscuity - 0.5093 50.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5711 57.11%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6680 66.80%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9122 91.22%
Acute Oral Toxicity (c) III 0.6404 64.04%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.5615 56.15%
Glucocorticoid receptor binding + 0.5888 58.88%
Aromatase binding + 0.6313 63.13%
PPAR gamma + 0.7155 71.55%
Honey bee toxicity - 0.8468 84.68%
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 98.56% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.54% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.97% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.34% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.78% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.47% 90.71%
CHEMBL4208 P20618 Proteasome component C5 88.97% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.75% 94.45%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 87.07% 94.01%
CHEMBL2535 P11166 Glucose transporter 85.53% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.97% 95.50%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.95% 83.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.66% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.21% 98.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.94% 89.34%
CHEMBL1255126 O15151 Protein Mdm4 80.84% 90.20%

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 73120568
LOTUS LTS0130739
wikiData Q105375267