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α-Amylase-IN-2

CAT: 0804-HY-146984Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146984Size:1 Each
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Description
α-Glucosidase-IN-3 is an oleanolic acid (OA) oxime ester derivative against α-glucosidase (IC50=1.28 µM) and α-amylase (IC50=3.8 µM) .
CAS Number
2758286-53-0
UNSPSC
12352005
Target
Glycosidase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/α-amylase-in-2.html
Solubility
10 mM in DMSO
Smiles
O=C(O)[C@]1(CC[C@]23C)CCC(C)(C)CC1C2=CCC4[C@]5(CC/C(C(C)(C)C5CC[C@]43C)=N\OC(/C=C/C6=CC=C(C=C6)Br)=O)C
Molecular Formula
C39H52BrNO4
Molecular Weight
678.74
References & Citations
[1]Xu-Yang Deng, et al. Synthesis and bioactivities evaluation of oleanolic acid oxime ester derivatives as α-glucosidase and α-amylase inhibitors. J Enzyme Inhib Med Chem. 2022 Dec;37 (1) :451-461.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 171360919
CAS Number2758286-53-0
PubChem CID171360919
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-10-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Molecular FormulaC39H52BrNO4
Molecular Weight678.7
XLogP10.3
Topological Polar Surface Area76
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity1310
SMILES
C[C@]12CC/C(=N\OC(=O)/C=C/C3=CC=C(C=C3)Br)/C([C@@H]1CC[C@@]4([C@@H]2CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)(C)C
InChI
InChI=1S/C39H52BrNO4/c1-34(2)20-22-39(33(43)44)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)41-45-32(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-30H,14,16-24H2,1-7H3,(H,43,44)/b15-10+,41-31+/t28-,29-,30+,36-,37+,38+,39-/m0/s1
InChIKey
SGWVTWGIANFZBQ-OVOILPJESA-N
Chemical Structure
2D Structure
2D structure of CID 171360919
CAS: 2758286-53-0
CID: 171360919
Formula: C39H52BrNO4
MW: 678.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.7
XLogP310.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass677.30797
Monoisotopic Mass677.30797
Topological Polar Surface Area76 Ų
Heavy Atom Count45
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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