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Saikosaponin C

CAT: 0063-90027192-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0063-90027192-5mgSize:5 mg
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CAS Number
20736-08-7
Molecular Formula
C48H72O17
Molecular Weight
921.08
Formulation
C48H72O17

Chemical Information

Saikosaponin C

Saikosaponin C is a member of the class of saikosaponins that is saikogenin E substituted by a 6-deoxy-alpha-L-mannopyranosyl-(14)-[beta-D-glucopyranosyl-(16)]-beta-D-glucopyranosyl group at position 3beta. It is a natural product isolated from the traditional Chinese herb, Radix Bupleuri and exhibits anti-HBV replication activity. It has a role as an anti-HBV agent and a plant metabolite. It is a saikosaponin, a bridged compound, a cyclic ether, a trisaccharide derivative and a hexacyclic triterpenoid. It is functionally related to a saikogenin E.

CAS Number20736-08-7
PubChem CID167927
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC48H78O17
Molecular Weight927.1
XLogP1.6
Topological Polar Surface Area267
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count65
Formal Charge0
Complexity1780
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)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,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
VJEMOEYSQDKAQF-JDRYWMLESA-N
Chemical Structure
2D Structure
2D structure of Saikosaponin C
CAS: 20736-08-7
CID: 167927
Formula: C48H78O17
MW: 927.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight927.1
XLogP31.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass926.52390102
Monoisotopic Mass926.52390102
Topological Polar Surface Area267 Ų
Heavy Atom Count65
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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