chempirical

Icaritin

C21H20O6CAS 118525-40-9368.39 g/mol

Open in Covalent MOL file
OOOHOHOHO
AlkeneEtherPhenol

Properties

Molecular formula
C21H20O6
Molar mass
368.39 g/mol
Exact mass
368.1260 Da
Melting point
239–239.5 °C
logP
4.09Crippen estimate
Polar surface area
100.1 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4

Identifiers

CAS number
118525-40-9
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChIKey
TUUXBSASAQJECY-UHFFFAOYSA-N
InChI
InChI=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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
  • 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
  • 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
  • AF 40
  • 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Work with Icaritin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Icariside I56725-99-667 % similar Icariside ii113558-15-966 % similar Sagittatoside B118525-36-356 % similar Sagittatoside A118525-35-256 % similar Kaempferide491-54-355 % similar Icariin489-32-752 % similar Mangostin6147-11-151 % similar Gartanin33390-42-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

β-Anhydroicaritin38226-86-7 Curcumin458-37-7 Glycycoumarin94805-82-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook