chempirical

Liquiritin apioside

C26H30O13CAS 74639-14-8550.51 g/mol

Open in Covalent MOL file
OOOOHOHHOOOHOOHOHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C26H30O13
Molar mass
550.51 g/mol
Exact mass
550.1686 Da
logP
-1.26Crippen estimate
Polar surface area
204.8 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
7
Stereocentres
S, S, R, S, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
74639-14-8
SMILES
O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIKey
FTVKHUHJWDMWIR-DWMQJYMWSA-N
InChI
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 4H-1-Benzopyran-4-one, 2-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-, (2S)-
  • 4H-1-Benzopyran-4-one, 2-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-, (S)-
  • (2S)-2-[4-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
  • Liquiritigenin 4′-O-apiosyl-O-glucoside
  • Liquiritigenin 4′-apiosyl(1→2)-glucoside
  • Liquiritigenin-4′-O-apiosyl(1→2)glucoside

Work with Liquiritin 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

Liquiritin551-15-568 % similar Apiin26544-34-353 % similar Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]506410-53-349 % similar Liquiritigenin578-86-948 % similar Poncirin14941-08-347 % similar Apiopaeonoside100291-86-946 % similar 7-Hydroxyflavanone6515-36-245 % similar Neohesperidin13241-33-343 % similar

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

Same formula

Isoliquiritin apioside120926-46-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook