Calycosin 7-o-beta-D-glucoside

C22H22O10CAS 20633-67-4446.41 g/mol

Open in Covalent MOL file
OOOOOHOOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O10
Molar mass
446.41 g/mol
Exact mass
446.1213 Da
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
20633-67-4
SMILES
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChIKey
WACBUPFEGWUGPB-MIUGBVLSSA-N
InChI
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)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

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Names and synonyms

1 names
  • Calycosin 7-O-glucoside

Work with Calycosin 7-o-beta-D-glucoside

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

Ononin486-62-480 % similar Daidzin552-66-975 % similar Iristectorin A37744-61-970 % similar Daidzein 7-O-beta-D-glucoside 4''-O-methylate1195968-02-566 % similar Diosmetin 7-O-β-D-glucoside20126-59-462 % similar Iristectorigenin A 7-glucoside94396-09-561 % similar Sophoricoside152-95-461 % similar Genistin529-59-961 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3''-Methoxypuerarin117047-07-1 Physcion 1-O-beta-D-glucoside26296-54-8 Glycitin40246-10-4 Tilianin4291-60-5 Trifolirhizin6807-83-6

Elsewhere

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