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CIMICIFUGOSIDE

CAS No.:
66176-93-0
Catalog Number:
AG00FAPO
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00FAPO
Chemical Name:
CIMICIFUGOSIDE
CAS Number:
66176-93-0
MDL Number:
MFCD01075142
IUPAC Name:
[(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
InChI:
InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1
InChI Key:
XUJMHSCMPCZWOV-UJAIUVFWSA-N
Properties
Complexity:
1450  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
14  
Defined Bond Stereocenter Count:
0
Exact Mass:
674.367g/mol
Formal Charge:
0
Heavy Atom Count:
48  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
674.828g/mol
Monoisotopic Mass:
674.367g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
4  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Literature
Title Journal
Simultaneous determination of cimicifugoside H-2, cimicifugoside H-1, 23-epi-26-deoxyactein, cimigenol xyloside and 25-O-acetylcimigenoside in beagle dog plasma by LC-MS/MS. Journal of pharmaceutical and biomedical analysis 20120325
Inhibition of nucleoside transport and synergistic potentiation of methotrexate cytotoxicity by cimicifugoside, a triterpenoid from Cimicifuga simplex. European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences 20091105
Phytoestrogen cimicifugoside-mediated inhibition of catecholamine secretion by blocking nicotinic acetylcholine receptor in bovine adrenal chromaffin cells. The Journal of pharmacology and experimental therapeutics 20040501
[Studies on quality specification standards for Saposhnicovia divaricata (Turcz.) Schischk]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20010301
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