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Halisulfate 7

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 3eb6eeff-2f5c-47a8-b3ab-bd4be2fa8e74
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
IUPAC Name [2-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28)/t19-,20?,22-,25-/m1/s1
InChI Key OYRXLPLXKXDHJP-MBHHTPPASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O5S
Molecular Weight 452.60 g/mol
Exact Mass 452.25964555 g/mol
Topological Polar Surface Area (TPSA) 85.10 Ų
XlogP 6.70

Synonyms

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halisulfate 7
RefChem:922706
sodium;(2-(2-((1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl)-5-(furan-3-yl)pentyl) sulfate
246868-55-3
sodium;(2-(2-((1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl)-5-(furan-3-yl)pentyl) sulfate
CHEMBL1162081
[2-[2-[(1R,2R,4As)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate

2D Structure

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2D Structure of Halisulfate 7

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 98.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.78% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.08% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.73% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.80% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.08% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.42% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.57% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.47% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.46% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.60% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.46% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.81% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.72% 92.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.65% 94.66%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.70% 95.50%

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 10050588
LOTUS LTS0121092
wikiData Q105203511