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(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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 19f720c9-f787-4522-9c87-e0af4954210c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)38(60)41(31(17-53)68-45)69-46-43(37(59)35(57)29(15-51)66-46)71-47-42(36(58)34(56)30(16-52)67-47)70-44-39(61)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1
InChI Key PERGYSDAGNNAKN-DMRSNTLHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O22
Molecular Weight 1035.20 g/mol
Exact Mass 1034.52977424 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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 98.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL233 P35372 Mu opioid receptor 96.25% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.56% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 94.18% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.25% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.71% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.46% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.02% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.16% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.14% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.72% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.67% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.11% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 87.95% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.72% 92.94%
CHEMBL204 P00734 Thrombin 87.16% 96.01%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.61% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.56% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.16% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.12% 97.29%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.81% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 82.56% 97.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.84% 93.10%
CHEMBL325 Q13547 Histone deacetylase 1 81.42% 95.92%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.34% 86.92%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.33% 80.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.10% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.09% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.06% 91.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.94% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.80% 89.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.54% 92.32%
CHEMBL2996 Q05655 Protein kinase C delta 80.51% 97.79%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.23% 98.99%

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 162932723
LOTUS LTS0155440
wikiData Q105207276