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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl (2R)-2-hydroxy-3-methylbutanoate

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 4c926715-5350-4f7b-a1de-fc717179d37c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl (2R)-2-hydroxy-3-methylbutanoate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC(=O)C(C(C)C)O)O)O)O)OC7C(C(C(CO7)OS(=O)(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(=C)CO9
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)[C@@H](C(C)C)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)OS(=O)(=O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9
InChI InChI=1S/C49H76O22S/c1-20(2)34(50)43(58)62-18-30-36(52)39(55)41(57)45(67-30)66-25-14-24-8-9-26-27(11-12-47(6)28(26)16-29-33(47)22(4)49(70-29)13-10-21(3)17-64-49)48(24,7)32(15-25)68-46-42(37(53)31(19-63-46)71-72(59,60)61)69-44-40(56)38(54)35(51)23(5)65-44/h8,20,22-23,25-42,44-46,50-57H,3,9-19H2,1-2,4-7H3,(H,59,60,61)/t22-,23-,25+,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,44-,45+,46-,47-,48-,49+/m0/s1
InChI Key QYJJGRCWOXBRBX-PSIZKAGKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O22S
Molecular Weight 1049.20 g/mol
Exact Mass 1048.45489522 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl (2R)-2-hydroxy-3-methylbutanoate

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 98.57% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.35% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.86% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.67% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.36% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.73% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.56% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.87% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.61% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 92.73% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.37% 97.25%
CHEMBL5028 O14672 ADAM10 90.67% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.63% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 89.10% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.40% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.19% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 86.66% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.62% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.91% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.67% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.55% 90.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.49% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.98% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.31% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.15% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.95% 90.08%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.95% 94.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.75% 89.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.57% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.41% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.13% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.06% 97.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.75% 91.07%

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.
Peliosanthes sinica

Cross-Links

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PubChem 163084388
LOTUS LTS0202725
wikiData Q105230199