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Bernardioside A

CAT: 0804-HY-N2606-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N2606-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bernardioside A is a triterpenoid saponin isolated from Bellis bernardii[1][2].
CAS Number
121368-52-3
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/bernardioside-a.html
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@]3(C([C@@]4([H])[C@](C(O)=O)(CCC(C)(C)C4)[C@H](O)C3)=CC[C@]1([H])[C@@]5([C@@]([C@@](C)([C@@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](O)C5)CO)([H])CC2)C)C
Molecular Formula
C36H58O11
Molecular Weight
666.84
References & Citations
[1]Schöpke T, et al. Triterpenoid saponins from Bellis bernardii. J Nat Prod. 1996 Oct;59 (10) :939-43.|[2]Wang YM, et al. Isolation and Identification of Saponins from the Natural Pasturage Asterothamnus centrali-asiaticus Employing Preparative Two-Dimensional Reversed-Phase Liquid Chromatography/Hydrophilic Interaction Chromatography. J Agric Food Chem. 2016 Jun 22;64 (24) :4950-7.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Bernardioside A
CAS Number121368-52-3
PubChem CID14699964
IUPAC Name(4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC36H58O11
Molecular Weight666.8
XLogP3.1
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1270
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChI
InChI=1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-34(23,5)35(18,6)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
InChIKey
XFVGJHHHDVZQFB-FWVVSBQTSA-N
Chemical Structure
2D Structure
2D structure of Bernardioside A
CAS: 121368-52-3
CID: 14699964
Formula: C36H58O11
MW: 666.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.8
XLogP33.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass666.39791266
Monoisotopic Mass666.39791266
Topological Polar Surface Area197 Ų
Heavy Atom Count47
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
WEA36852-01Bernardioside A
371229Bernardioside A discontinued

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