Liquiritin apioside

C26H30O13CAS 74639-14-8550.51 g/mol

Open in Covalent MOL file
OOOOHOHHOOOHOHOOHOHO
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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 Naringin10236-47-251 % similar Luteolin 7-O-(2-(beta-D-apiofuranosyl)-beta-D-glucopyranoside)506410-53-349 % similar Liquiritigenin578-86-948 % similar Poncirin14941-08-347 % similar Apiopaeonoside100291-86-946 % similar 7-Hydroxyflavanone6515-36-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoliquiritin apioside120926-46-7

Elsewhere

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