chempirical

Isoliquiritin apioside

C26H30O13CAS 120926-46-7550.51 g/mol

Open in Covalent MOL file
OOOOHOHHOOOHOOHHOHOOH
AcetalAlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C26H30O13
Molar mass
550.51 g/mol
Exact mass
550.1686 Da
logP
-1.36Crippen estimate
Polar surface area
215.8 Ų
H-bond donors / acceptors
8 / 13
Rotatable bonds
9
Stereocentres
S, R, S, S, R, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
120926-46-7
SMILES
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O
InChIKey
VMMVZVPAYFZNBM-KVFWHIKKSA-N
InChI
InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 2-Propen-1-one, 3-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (2E)-
  • 2-Propen-1-one, 3-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (E)-
  • (2E)-3-[4-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-2-propen-1-one
  • Neolicuroside
  • Isoliquiritigenin-4′-O-apiosyl(1→2)glucoside

Work with Isoliquiritin apioside

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

Isoliquiritin5041-81-668 % similar Apiin26544-34-357 % similar Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]506410-53-353 % similar Marein535-96-647 % similar Forsythoside B81525-13-543 % similar Apiopaeonoside100291-86-942 % similar Isoliquiritigenin961-29-542 % similar Butein487-52-541 % similar

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

Same formula

Liquiritin apioside74639-14-8

Elsewhere

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