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[(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

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 25cd2d1b-ed06-498e-b255-5bf175388bb9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O16S/c1-20(2)10-9-14-39(8)40(48)17-16-38(7)22-11-12-25-36(4,5)27(13-15-37(25,6)23(22)18-26(42)41(38,40)35(47)56-39)54-34-32(29(44)24(19-52-34)57-58(49,50)51)55-33-31(46)30(45)28(43)21(3)53-33/h10,18,21-22,24-34,42-46,48H,9,11-17,19H2,1-8H3,(H,49,50,51)/t21-,22-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1
InChI Key YLGLWMBCKFZUBE-PGCXIYFZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O16S
Molecular Weight 845.00 g/mol
Exact Mass 844.39150712 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

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
CHEMBL2581 P07339 Cathepsin D 98.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.28% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.22% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.36% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.29% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.50% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.97% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.94% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 87.37% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 86.85% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.77% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL240 Q12809 HERG 86.55% 89.76%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.24% 95.83%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.55% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.24% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.18% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.05% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 81.79% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.95% 97.14%

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 101610325
LOTUS LTS0103059
wikiData Q105350119