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Sieboldianoside B

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 e54d214c-058e-4f1e-aac8-11c52962e9ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83-57)92-56-48(80)50(37(69)26(2)86-56)91-53-44(76)38(70)29(66)22-82-53/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
InChI Key GROQHEZXWUJYNW-ITUQRZNASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H104O29
Molecular Weight 1337.50 g/mol
Exact Mass 1336.66632728 g/mol
Topological Polar Surface Area (TPSA) 452.00 Ų
XlogP -2.30

Synonyms

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152407-00-6
CHEMBL2430030
Olean-12-en-28-oic acid, 3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyran
Oleanolic acid 3-O-beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-2)-alpha-L-arabinopyranoside

2D Structure

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2D Structure of Sieboldianoside B

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.78% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.51% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.31% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.66% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.71% 95.93%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.00% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.89% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.65% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.87% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.10% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.38% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 84.34% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.05% 92.50%
CHEMBL5028 O14672 ADAM10 81.46% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%

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.
Clematis stans
Eleutherococcus sieboldianus
Stauntonia chinensis

Cross-Links

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PubChem 192585
LOTUS LTS0146622
wikiData Q105016296