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schidigera-saponin C1

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 1fd5d1d7-6981-43c8-a22d-348bb9e65a36
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)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[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O[C@]19CCC(=C)CO9
InChI InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h19-41,45-54H,1,5-17H2,2-4H3/t19-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42-,43-,44+/m0/s1
InChI Key SEEFJRURFRVKII-CRYUPIQYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H70O18
Molecular Weight 887.00 g/mol
Exact Mass 886.45621538 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.20

Synonyms

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CHEMBL507275
DTXSID701105414
(2beta,3beta,5beta)-2-Hydroxyspirost-25(27)-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-beta-D-galactopyranoside
266997-35-7

2D Structure

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2D Structure of schidigera-saponin C1

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 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.80% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.79% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 92.37% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.11% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.23% 96.21%
CHEMBL259 P32245 Melanocortin receptor 4 87.18% 95.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.75% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.05% 96.77%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.19% 97.86%
CHEMBL233 P35372 Mu opioid receptor 85.10% 97.93%
CHEMBL4581 P52732 Kinesin-like protein 1 84.35% 93.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.61% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.71% 92.94%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.49% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.16% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.78% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 80.38% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.21% 86.33%

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.
Yucca schidigera

Cross-Links

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PubChem 11803794
LOTUS LTS0171202
wikiData Q105251050