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(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-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 e559de17-9eb6-473d-8e5e-a0b3a2d9c48b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C)C)C)OC1
InChI InChI=1S/C50H82O22/c1-20-7-12-50(65-17-20)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)66-47-43(71-46-40(61)37(58)35(56)30(16-52)68-46)41(62)42(70-45-38(59)33(54)27(53)18-63-45)31(69-47)19-64-44-39(60)36(57)34(55)29(15-51)67-44/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+/m0/s1
InChI Key VKNRADZYHBOXMI-UCJQBEBNSA-N
Popularity 0 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 (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-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 98.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL233 P35372 Mu opioid receptor 96.74% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.46% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.06% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 94.46% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.48% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.08% 89.05%
CHEMBL204 P00734 Thrombin 93.08% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 92.78% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.86% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.21% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.88% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.25% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 89.94% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.60% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.57% 97.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.18% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.75% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.23% 97.50%
CHEMBL1871 P10275 Androgen Receptor 85.16% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.05% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.04% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.77% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 82.81% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.00% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.97% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.86% 96.95%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.23% 92.32%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.19% 86.92%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.11% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.08% 89.00%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.43% 97.25%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.12% 93.10%

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.
Asparagus racemosus

Cross-Links

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PubChem 163014136
LOTUS LTS0206691
wikiData Q105287895