Icariin CAS #: 118525-40-9; ChemWhat Code: 1410980

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameIcariin
IUPAC Name3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one  
Molecular Structurestructure of CAS-118525-40-9
CAS Registry Number 118525-40-9
EINECS NumberNo available data
MDL NumberMFCD22422519
Beilstein Registry NumberNo available data
Synonymsicaritinanhydroicaritin3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneicariinAHIICT
Molecular FormulaC21H20O6
Molecular Weight368.386
InChIInChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3  
InChI KeyTUUXBSASAQJECY-UHFFFAOYSA-N  
Canonical SMILESCC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C  
Patent Information
Patent IDTitlePublication Date
WO2022/104153COMPOUNDS AND METHODS FOR TREATING VIRAL INFECTIONS 2022
CN113180043Application of chitin hydrolase inhibitor in regulation of insect growth activity2021
CN113024602Phosphate ester derivative of herba epimedii as well as preparation method and application of phosphate ester derivative2021

Physical Data

AppearanceYellow needle crystal or yellow crystalline powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
178 – 180
253
207 – 208methanol
231 – 232methanol

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1H
dimethylsulfoxide-d6
400
HMBC (Heteronuclear Multiple Bond Coherence), Spectrum1H, 13Cdimethylsulfoxide-d6No data available
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bandspotassium bromide 27
Bandspotassium bromide14.85 – 54.85
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
SpectrummethanolNo data available271, 321, 372No available data
Absorption maxima
methanol
No data available
368
No available data

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Icariin CAS #: 118525-40-9
ConditionsYield
With sulfuric acid; glacial acetic acid at 90℃; for 6h;92%
With hydrogen; triethylamine In ethanol; water at 110℃; under 30003 Torr; for 24h; Autoclave;98%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationStore at room temperature, sealed and away from light
HS CodeNo data available
StorageStore at 2-8℃ for long time, Sealed and away from light
Shelf Life1 year
Druglikeness
Lipinski rules component
Molecular Weight368.386
logP4.751
HBA2
HBD3
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)96.22
Rotatable Bond (RotB)4
Matching Veber Rules2
Bioactivity
Pharmacological Data
1 of 3Comment (Pharmacological Data)Bioactivities present
ReferenceCurrent Patent Assignee: AMOREPACIFIC CORP. – WO2007/64085, 2007, A1
2 of 3Comment (Pharmacological Data)Bioactivities present
ReferenceCurrent Patent Assignee: BEIJING SHENOGEN PHARMA GROUP – WO2008/52005, 2008, A2
3 of 3Comment (Pharmacological Data)Bioactivities present
ReferenceCurrent Patent Assignee: LUNAN PHARMACEUTICAL GROUP CO LTD – US2016/250243, 2016, A1
Use Pattern
Icariin CAS #:118525-40-9 is used Pharmaceuticals and prevent thrombocytopenia,preventing bone marrow suppression

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