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Andrographidin B

CAT: 0013-GTR19227655-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227655-02Size:2 mg
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Description
Andrographidin B (CAS 113963-38-5) is a bioactive labdane diterpenoid used in life science research. It has demonstrated anti-inflammatory and hepatoprotective activities in various in vitro and in vivo experimental models, making it a compound of interest for pharmacological studies.
CAS Number
113963-38-5
Smiles
COc1cc (O) c2c (oc (cc2=O) -c2cccc (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) c2O) c1OC
Molecular Formula
C23H24O12
Molecular Weight
492.433
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5,2',3'-Trihydroxy-7,8-dimethoxyflavone 3'-glucoside

Andrographidin B has been reported in Andrographis paniculata with data available.

CAS Number113963-38-5
PubChem CID11968627
IUPAC Name5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one
Molecular FormulaC23H24O12
Molecular Weight492.4
XLogP0.8
Topological Polar Surface Area185
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity776
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
InChI
InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1
InChIKey
JCUIPEIMZRLNKQ-BSTKLLGTSA-N
Chemical Structure
2D Structure
2D structure of 5,2',3'-Trihydroxy-7,8-dimethoxyflavone 3'-glucoside
CAS: 113963-38-5
CID: 11968627
Formula: C23H24O12
MW: 492.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.4
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass492.12677620
Monoisotopic Mass492.12677620
Topological Polar Surface Area185 Ų
Heavy Atom Count35
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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