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AChE/BChE-IN-11

CAT: 0804-HY-N10701Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N10701Size:1 Each
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Description
AChE/BChE-IN-11 (compound 1) is a potent is a dual AChE and BChE inhibitor with IC50 values of 70 and 71 μM for AChE and BChE, respectively. AChE/BChE-IN-11 is a natural product that could be isolated from the leaf of artichoke . AChE/BChE-IN-11 can be used in research of Alzheimer’s disease (AD) research[1].
CAS Number
80443-12-5
UNSPSC
12352005
Target
Cholinesterase (ChE)
Type
Natural Products
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ache-bche-in-11.html
Solubility
10 mM in DMSO
Smiles
OC1=CC(O)=C2C(O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C2=O)=C1
Molecular Formula
C21H22O12
Molecular Weight
466.39
References & Citations
[1]Elsebai MF, et, al. X-ray crystalographic data, absolute configuration, and anticholinesterase effect of dihydromyricitrin 3-O-rhamnoside. Sci Rep. 2022 Nov 1;12 (1) :18351.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
AChE; BChE

Chemical Information

4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, (2R,3R)-
CAS Number80443-12-5
PubChem CID157643
IUPAC Name(2R,3R)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
Molecular FormulaC21H22O12
Molecular Weight466.4
XLogP0
Topological Polar Surface Area207
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity695
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3/t6-,14-,17+,18+,19+,20-,21-/m0/s1
InChIKey
QMGYCEQXKDMHDB-JFWXUUDPSA-N
Chemical Structure
2D Structure
2D structure of 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, (2R,3R)-
CAS: 80443-12-5
CID: 157643
Formula: C21H22O12
MW: 466.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.4
XLogP30
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass466.11112613
Monoisotopic Mass466.11112613
Topological Polar Surface Area207 Ų
Heavy Atom Count33
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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