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Andrographiside

CAT: 0013-GTR19182080Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182080Size:5 mg
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Description
Andrographiside demonstrates hepatoprotective activity in murine models against carbon tetrachloride and tBHP-induced toxicity. Its glucoside moieties are implicated in potent antioxidant effects. This small molecule is utilized in research exploring liver injury, oxidative stress mechanisms, and natural product pharmacology in both in vivo and in vitro studies.
CAS Number
82209-76-5
Smiles
C[C@@]1 (CO[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H] (O) CC[C@@]2 (C) [C@H] (C\C=C3/[C@H] (O) COC3=O) C (=C) CC[C@H]12
Molecular Formula
C26H40O10
Molecular Weight
512.596
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Andrographoside

Andrographoside has been reported in Andrographis with data available.

CAS Number82209-76-5
PubChem CID6439612
IUPAC Name(3E,4S)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Molecular FormulaC26H40O10
Molecular Weight512.6
XLogP0
Topological Polar Surface Area166
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity875
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15?,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKey
VUEPOIYXKZTLMD-JXJPMOHRSA-N
Chemical Structure
2D Structure
2D structure of Andrographoside
CAS: 82209-76-5
CID: 6439612
Formula: C26H40O10
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP30
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass512.26214747
Monoisotopic Mass512.26214747
Topological Polar Surface Area166 Ų
Heavy Atom Count36
Formal Charge0
Complexity875
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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