Saikosaponin C

CAT: 0572-TRC-S083910-100MGSize: 100 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-S083910-100MGSize:100 mg

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CAS Number

20736-08-7

Synonyms

β-D-Glucopyranoside, (3β,16β)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]-; Saikosaponin C (8CI); Oleanane, β-D-glucopyranoside deriv.; (3β,16β)-13,28-Epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside

Hazard Statement

Causes skin irritation

Smiles

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@@H]68)[C@@H](O)C[C@@]57C)C3(C)C)O[C@@H]2CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O

Molecular Formula

C48 H78 O17

Molecular Weight

927.12

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

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

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 Number	20736-08-7
PubChem CID	167927
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 Formula	C48H78O17
Molecular Weight	927.1
XLogP	1.6
Topological Polar Surface Area	267
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	8
Heavy Atom Count	65
Formal Charge	0
Complexity	1780

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

InChIKey

VJEMOEYSQDKAQF-JDRYWMLESA-N

Chemical Structure

2D Structure

CAS: 20736-08-7

CID: 167927

Formula: C48H78O17

MW: 927.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	927.1
XLogP3	1.6
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	8
Exact Mass	926.52390102
Monoisotopic Mass	926.52390102
Topological Polar Surface Area	267 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	25
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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