chempirical

Daidzin

C21H20O9CAS 552-66-9416.38 g/mol

Open in Covalent MOL file
OOHOOOHOHOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O9
Molar mass
416.38 g/mol
Exact mass
416.1107 Da
Melting point
215–217 °C (decomposes)
logP
0.34Crippen estimate
Polar surface area
149.8 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
552-66-9
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey
KYQZWONCHDNPDP-QNDFHXLGSA-N
InChI
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

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Names and synonyms

8 names
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-
  • 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Daidzein 7-glucoside
  • 7,4′-Dihydroxyisoflavone 7-glucoside
  • Daidzoside
  • Daidzein 7-O-glucoside
  • NPI 031D
  • Daidzine

Work with Daidzin

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

Ononin486-62-483 % similar Daidzein 7-O-beta-D-glucoside 4''-O-methylate1195968-02-581 % similar Calycosin 7-o-beta-D-glucoside20633-67-475 % similar Genistin529-59-975 % similar Glycitin40246-10-471 % similar Sophoricoside152-95-469 % similar Tectoridin611-40-561 % similar Kaempferol 7-O-glucoside16290-07-659 % similar

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

Same formula

Chrysophanol 8-O-β-D-glucopyranoside13241-28-6 Puerarin3681-99-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia