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Madecassoside

CAT: 1410-M18455-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M18455-02Size:1 mL x 10 mM in DMSO
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Description
Madecassoside is a pentacyclic triterpene extracted from Centella asitica (L.) with anti-inflammatory, anti-oxidative and anti-aging activities.
CAS Number
34540-22-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
975.12
Molecular Formula
C48H78O20
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Madecassoside

Madecassoside is a triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has a role as an antioxidant, an antirheumatic drug, an anti-inflammatory agent, a vulnerary and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a triterpenoid saponin and a trisaccharide derivative. It is functionally related to a madecassic acid. It derives from a hydride of an ursane.

CAS Number34540-22-2
PubChem CID24825675
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] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Molecular FormulaC48H78O20
Molecular Weight975.1
XLogP-1.2
Topological Polar Surface Area335
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count68
Formal Charge0
Complexity1860
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1
InChIKey
BNMGUJRJUUDLHW-HCZMHFOYSA-N
Chemical Structure
2D Structure
2D structure of Madecassoside
CAS: 34540-22-2
CID: 24825675
Formula: C48H78O20
MW: 975.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight975.1
XLogP3-1.2
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
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count28
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
454118-01Madecassoside

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