chempirical

Glycitin

C22H22O10CAS 40246-10-4446.41 g/mol

Open in Covalent MOL file
OOOHOOOHOHOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O10
Molar mass
446.41 g/mol
Exact mass
446.1213 Da
Melting point
203–204 °C
logP
0.35Crippen estimate
Polar surface area
159.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
40246-10-4
SMILES
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
OZBAVEKZGSOMOJ-MIUGBVLSSA-N
InChI
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-
  • 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
  • Glycitein 7-O-β-glucoside
  • Glycitein 7-O-glucoside
  • Glycitein-7-β-O-glucoside

Work with Glycitin

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

Tectoridin611-40-573 % similar Daidzin552-66-971 % similar Ononin486-62-469 % similar Daidzein 7-O-beta-D-glucoside 4''-O-methylate1195968-02-563 % similar Genistin529-59-962 % similar Iridin491-74-759 % similar Glycitein40957-83-358 % similar Sophoricoside152-95-458 % similar

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

Same formula

3''-Methoxypuerarin117047-07-1 Physcion 1-O-β-D-glucoside26296-54-8 Tilianin4291-60-5 Trifolirhizin6807-83-6

Elsewhere

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