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4-O-Methylepisappanol

CAT: 0804-HY-N10843-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N10843-01Size:1 mg
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Description
4-O-Methylepisappanol (compound 9) is nature product that could be isolated from heartwood of Caesalpinia sappan. 4-O-Methylepisappanol is a potent neuraminidase inhibitor on the surface of influenza viruses with IC50 values of 42.8, 63.2, and 63.2 µM for A/Chicken/Korea/MS96/96 [H9N2], A/PR/8/34 [H1N1], and A/Hong Kong/8/68 [H3N2], respectively[1].
CAS Number
112529-37-0
UNSPSC
12352005
Target
Influenza Virus
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/4-o-methylepisappanol.html
Solubility
10 mM in DMSO
Smiles
OC1=CC=C(C[C@@]2(COC3=CC(O)=CC=C3[C@@H]2OC)O)C=C1O
Molecular Formula
C17H18O6
Molecular Weight
318.32
References & Citations
[1]Jeong HJ, et, al. Homoisoflavonoids from Caesalpinia sappan displaying viral neuraminidases inhibition. Biol Pharm Bull. 2012;35 (5) :786-90.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

4-O-Methylepisappanol

4-O-Methylepisappanol has been reported in Alpinia japonica, Biancaea sappan, and Biancaea decapetala with data available.

CAS Number112529-37-0
PubChem CID13888974
IUPAC Name(3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Molecular FormulaC17H18O6
Molecular Weight318.32
XLogP1.4
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity405
SMILES
CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17-/m1/s1
InChIKey
HHDPKXQKOWHDNA-IAGOWNOFSA-N
Chemical Structure
2D Structure
2D structure of 4-O-Methylepisappanol
CAS: 112529-37-0
CID: 13888974
Formula: C17H18O6
MW: 318.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.32
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass318.11033829
Monoisotopic Mass318.11033829
Topological Polar Surface Area99.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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