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11-Hydroxyaerothionin

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 cbc0b443-bde9-4a9f-a05d-bd12bcb8431e
Taxonomy Organoheterocyclic compounds > Azolines > Isoxazolines
IUPAC Name (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H26Br4N4O9/c1-38-17-11(25)5-23(19(34)15(17)27)7-13(31-40-23)21(36)29-4-3-10(33)9-30-22(37)14-8-24(41-32-14)6-12(26)18(39-2)16(28)20(24)35/h5-6,10,19-20,33-35H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,37)/t10?,19-,20-,23+,24+/m0/s1
InChI Key AROOVIRXACQMLA-PAJOYRTFSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C24H26Br4N4O9
Molecular Weight 834.10 g/mol
Exact Mass 833.83923 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 0.00

Synonyms

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(5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
(5S,6R)-7,9-dibromo-N-(4-(((5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carbonyl)amino)-3-hydroxybutyl)-6-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carboxamide
RefChem:77891
CHEBI:206615
(5S,10R)-7,9-dibromo-N-[4-[[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carbonyl]amino]-3-hydroxy-butyl]-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide

2D Structure

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2D Structure of 11-Hydroxyaerothionin

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL240 Q12809 HERG 96.13% 89.76%
CHEMBL2581 P07339 Cathepsin D 93.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.05% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 90.53% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.49% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 87.14% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.58% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.55% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.67% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.53% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.61% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.32% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.53% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.33% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.24% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.50% 91.19%
CHEMBL5028 O14672 ADAM10 80.25% 97.50%

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 466454
LOTUS LTS0132602
wikiData Q104401692