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Asiaticoside B (Standard)

CAT: 0804-HY-N5052RSize: 1 EachDry Ice: NoHazardous: No
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Description
Asiaticoside B (Standard) is the analytical standard of Asiaticoside B. This product is intended for research and analytical applications. Asiaticoside B is a 9,19-cycloartane triterpene glycoside found in Actaea asiatica. Asiaticoside B has cytotoxicity against HepG2 and MCF-7 cancer cells with IC50 values of 9.74 µM and 8.32 µM, respectively.
CAS Number
125265-68-1
UNSPSC
12352005
Target
Others; Reference Standards
Type
Reference Standards
Related Pathways
Others
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/asiaticoside-b-standard.html
Smiles
OC[C@H]([C@@H](O[C@@]1([H])[C@@H]([C@@H]([C@@H](O)[C@H](C)O1)O)O)[C@H](O)[C@H]2O)O[C@H]2OC[C@H]([C@@H](O)[C@H](O)[C@H]3O)O[C@H]3OC([C@]45[C@](CC(C)(C)CC5)([H])C6=CC[C@@]([C@@]7([C@@]([C@@](C)([C@@H](O)[C@H](O)C7)CO)([H])[C@H](O)C8)C)([H])[C@]8(C)[C@]6(C)CC4)=O
Molecular Formula
C48H78O20
Molecular Weight
975.12
References & Citations
[1]Gao J, et al. Cytotoxic cycloartane triterpene saponins from Actaea asiatica. J Nat Prod. 2006 Oct;69 (10) :1500-2.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Asiaticoside B

Asiaticoside B is a triterpenoid saponin.

CAS Number125265-68-1
PubChem CID91618002
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,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC48H78O20
Molecular Weight975.1
XLogP-1.1
Topological Polar Surface Area335
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count68
Formal Charge0
Complexity1870
SMILES
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(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1
InChIKey
NNWMHSNRRWMMBI-PJISEHJASA-N
Chemical Structure
2D Structure
2D structure of Asiaticoside B
CAS: 125265-68-1
CID: 91618002
Formula: C48H78O20
MW: 975.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight975.1
XLogP3-1.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Exact Mass974.50864487
Monoisotopic Mass974.50864487
Topological Polar Surface Area335 Ų
Heavy Atom Count68
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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