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Xanthohumol I

CAT: 0804-HY-N10917Size: 1 EachDry Ice: NoHazardous: No
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Description
Xanthohumol I, a chalkone, is a derivative of Xanthohumol. Xanthohumol is a Cholinesterase (ChE) inhibitor, which inhibits acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) wih IC50s of 71.34 μM and 32.67 μM, respectively. The hydroxy compound of Xanthohumol (3-hydroxy-xanthohumol), also shoes inhibitory effect on AChE and BChE with IC50s of 51.25 μM and 63.07 μM[1].
CAS Number
688360-06-7
UNSPSC
12352005
Target
Cholinesterase (ChE)
Type
Natural Products
Related Pathways
Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/xanthohumol-i.html
Solubility
10 mM in DMSO
Smiles
OC1=CC=C(/C=C/C(C2=C3OC(C(C)(O)C)CC3=C(O)C=C2OC)=O)C=C1
Molecular Formula
C21H22O6
Molecular Weight
370.40
References & Citations
[1]Orhan IE, et al. Molecular modeling and in vitro approaches towards cholinesterase inhibitory effect of some natural xanthohumol, naringenin, and acyl phloroglucinol derivatives. Phytomedicine. 2018 Mar 15;42:25-33.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
AChE; BChE

Chemical Information

Xanthohumol I

xanthohumol I has been reported in Humulus lupulus with data available.

CAS Number688360-06-7
PubChem CID12986068
IUPAC Name(E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Molecular FormulaC21H22O6
Molecular Weight370.4
XLogP3
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity551
SMILES
CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O
InChI
InChI=1S/C21H22O6/c1-21(2,25)18-10-14-16(24)11-17(26-3)19(20(14)27-18)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
InChIKey
PUJSPQKGZNTZCR-RMKNXTFCSA-N
Chemical Structure
2D Structure
2D structure of Xanthohumol I
CAS: 688360-06-7
CID: 12986068
Formula: C21H22O6
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass370.14163842
Monoisotopic Mass370.14163842
Topological Polar Surface Area96.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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