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(5S,6R)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

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 f63aef15-418b-47ed-bd64-225ac77f7878
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (5S,6R)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20-,26-,27+,30+,31+/m0/s1
InChI Key TURTULDFIIAPTC-REJWSJSOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30Br6N4O11
Molecular Weight 1114.00 g/mol
Exact Mass 1113.69499 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6R)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL240 Q12809 HERG 99.60% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.05% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.78% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.66% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.80% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.04% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.42% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL4208 P20618 Proteasome component C5 90.44% 90.00%
CHEMBL2581 P07339 Cathepsin D 89.87% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.94% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.33% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.04% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.60% 96.77%
CHEMBL2535 P11166 Glucose transporter 85.85% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.74% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.42% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.79% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.55% 98.75%

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 162931898
LOTUS LTS0076132
wikiData Q105264981