chempirical

Sophoricoside

C21H20O10CAS 152-95-4432.38 g/mol

Open in Covalent MOL file
OOOOHOHOHHOOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
Melting point
295–297 °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
152-95-4
SMILES
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
InChIKey
ISQRJFLLIDGZEP-CMWLGVBASA-N
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/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

6 names
  • 4H-1-Benzopyran-4-one, 3-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-
  • 3-[4-(β-D-Glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one
  • 5′,7′-Dihydroxy-4′-glucosyloxyisoflavone
  • Genistein, 4′-β-D-glucopyranoside
  • 4′,5,7-Trihydroxyisoflavone 4′-β-D-glucopyranoside
  • Genistein 4′-O-glucoside

Work with Sophoricoside

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

Genistin529-59-984 % similar Daidzin552-66-969 % similar Astragalin480-10-463 % similar Ononin486-62-462 % similar Juglanin5041-67-862 % similar Tectoridin611-40-562 % similar Isoquercetin482-35-961 % similar Hyperoside482-36-061 % similar

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

Same formula

3′-Hydroxypuerarin117060-54-5 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 Afzelin482-39-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia