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

C₂₂H₂₂O₉CAS 1195968-02-5430.41 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₂H₂₂O₉
Molar mass: 430.41 g/mol
Exact mass: 430.1264 Da
logP: 1.00Crippen estimate
Polar surface area: 138.8 Å²
H-bond donors / acceptors: 4 / 9
Rotatable bonds: 5
Stereocentres: S, R, S, R, Rin SMILES atom order

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

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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 Glycitin40246-10-463 % similar Genistin529-59-961 % similar Sophoricoside152-95-457 % similar Tectoridin611-40-554 % similar Formononetin485-72-352 % similar Daidzein486-66-848 % similar Kaempferol 7-O-glucoside16290-07-648 % similar

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

Same formula

Ononin486-62-4

Elsewhere

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