chempirical

Genistin

C21H20O10CAS 529-59-9432.38 g/mol

Open in Covalent MOL file
OOHOOOHOHOOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
Melting point
259 °C (decomposes)
Boiling point
256 °C
logP
0.05Crippen estimate
Polar surface area
170.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
529-59-9
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey
ZCOLJUOHXJRHDI-CMWLGVBASA-N
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-
  • 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Genistein, 7-β-D-glucopyranoside
  • Genistoside
  • Genistein 7-O-β-D-glucoside
  • Genisteol 7-monoglucoside
  • Genistein 7-O-glucoside
  • Genistine
  • 4′,5,7-Trihydroxyisoflavone 7-β-D-glucopyranoside
  • Genistein 7-O-β-D-glucopyranoside
  • Genistein 7-O-β-glucoside
  • NSC 5112
  • 5,4′-Di-hydroxyisoflavone-7-O-β-D-glucopyranoside

Work with Genistin

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Daidzin552-66-975 % similar Kaempferol 7-O-glucoside16290-07-671 % similar Malonylgenistin51011-05-371 % similar Tectoridin611-40-566 % similar Apigetrin578-74-566 % similar Quercetin 7-O-glucoside491-50-963 % similar Ononin486-62-462 % similar Glycitin40246-10-462 % similar

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

Same formula

3′-Hydroxypuerarin117060-54-5 Sophoricoside152-95-4 Emodin 8-O-β-D-glucopyranoside23313-21-5 Isovitexin29702-25-8 Aloe-emodin 8-O-β-D-glucopyranoside33037-46-6 Vitexin3681-93-4 Emodin 1-O-β-D-glucopyranoside38840-23-2 Isovitexin38953-85-4

Elsewhere

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