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[(3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

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 b36ca133-b022-4627-88c3-37ed8c051292
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H94O29/c1-21(19-75-50-44(72)40(68)37(65)30(15-57)79-50)5-8-34(63)78-29-14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,4)35(29)22(2)61)77-52-46(74)42(70)47(33(18-60)82-52)83-54-49(85-53-45(73)41(69)38(66)31(16-58)80-53)48(39(67)32(17-59)81-54)84-51-43(71)36(64)28(62)20-76-51/h21-33,35-54,57-62,64-74H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53+,54+,55+,56+/m1/s1
InChI Key IQNWMIAMBMYYER-GJXHLKMZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94O29
Molecular Weight 1231.30 g/mol
Exact Mass 1230.58807696 g/mol
Topological Polar Surface Area (TPSA) 463.00 Ų
XlogP -3.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

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 99.26% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 97.92% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.71% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.22% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.01% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.90% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.87% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.85% 97.29%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.73% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 92.93% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.82% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 92.26% 98.10%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.81% 94.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.24% 96.77%
CHEMBL204 P00734 Thrombin 89.98% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.14% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.07% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.98% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.68% 95.89%
CHEMBL233 P35372 Mu opioid receptor 86.42% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 86.28% 91.19%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.04% 99.00%
CHEMBL2581 P07339 Cathepsin D 85.95% 98.95%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.86% 97.50%
CHEMBL4581 P52732 Kinesin-like protein 1 85.86% 93.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.33% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.69% 95.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.33% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.15% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.00% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.82% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.53% 89.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.38% 97.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.96% 95.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.23% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.00% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 81.79% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.04% 91.24%

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.
Solanum nigrum

Cross-Links

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PubChem 163021446
LOTUS LTS0222174
wikiData Q105118077