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Garcinone B

CAT: 0013-GTR19230940-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230940-01Size:5 mg
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Description
Garcinone B is a xanthone compound isolated from mangosteen pericarp, functioning as a potent dual inhibitor of ACE2 and Mpro (SARS-CoV-2 main protease) . It is applied in COVID-19 research for investigating viral entry and replication in both in vitro and in vivo experimental models.
CAS Number
76996-28-6
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
O=C1C=2C3=C (C (O) =CC2OC=4C1=C (O) C (CC=C (C) C) =C (O) C4) OC (C) (C) C=C3
Molecular Formula
C23H22O6
Molecular Weight
394.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Garcinone B

Garcinone B is a member of xanthones.

CAS Number76996-28-6
PubChem CID5495928
IUPAC Name5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
Molecular FormulaC23H22O6
Molecular Weight394.4
XLogP5.3
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity708
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C
InChI
InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3
InChIKey
HVXHJNVYRXRHNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Garcinone B
CAS: 76996-28-6
CID: 5495928
Formula: C23H22O6
MW: 394.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.4
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass394.14163842
Monoisotopic Mass394.14163842
Topological Polar Surface Area96.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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