Daidzein 7-O-beta-D-glucoside 4''-O-methylate

C22H22O9CAS 1195968-02-5430.41 g/mol

Open in Covalent MOL file
OOHOHOOOOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O9
Molar mass
430.41 g/mol
Exact mass
430.1264 Da
logP
1.00Crippen estimate
Polar surface area
138.8 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
5
Stereocentres
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.

Search the SDS library

Identifiers

CAS number
1195968-02-5
SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO
InChIKey
BVKFFAQGFXJQBI-MSEOUXRUSA-N
InChI
InChI=1S/C22H22O9/c1-28-21-17(9-23)31-22(20(27)19(21)26)30-13-6-7-14-16(8-13)29-10-15(18(14)25)11-2-4-12(24)5-3-11/h2-8,10,17,19-24,26-27H,9H2,1H3/t17-,19-,20-,21-,22-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • 4''-Methyloxy-Daidzin

Work with Daidzein 7-O-beta-D-glucoside 4''-O-methylate

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

Daidzin552-66-981 % similar Calycosin 7-o-beta-D-glucoside20633-67-466 % similar Glycitin40246-10-463 % similar Genistin529-59-961 % similar Sophoricoside152-95-457 % similar Tectoridin611-40-554 % similar Formononetin485-72-352 % similar Daidzein486-66-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ononin486-62-4 4'-Methoxypuerarin92117-94-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook