chempirical

Emodin 1-O-beta-D-glucoside

C21H20O10CAS 38840-23-2432.38 g/mol

Open in Covalent MOL file
OOHOHOHOOHOOHHOO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
Melting point
239–241 °C
logP
-0.64Crippen estimate
Polar surface area
174.0 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
3
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. Search the SDS library

Identifiers

CAS number
38840-23-2
SMILES
Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey
ZXXFEBMBNPRRSI-JNHRPPPUSA-N
InChI
InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Emodin 1-O-β-D-glucopyranoside
  • 9,10-Anthracenedione, 1-(β-D-glucopyranosyloxy)-6,8-dihydroxy-3-methyl-
  • 1-(β-D-Glucopyranosyloxy)-6,8-dihydroxy-3-methyl-9,10-anthracenedione
  • Emodin 1-β-D-glucopyranoside
  • 1-O-β-D-Glucopyranosylemodin
  • Emodin 1-β-glucoside
  • Emodin 1-O-β-D-glucoside
  • Emodin-1-O-glucoside

Work with Emodin 1-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

Physcion 1-O-beta-D-glucoside26296-54-881 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-677 % similar Phlorizin60-81-156 % similar Emodin518-82-155 % similar Phlorizin dihydrate7061-54-354 % similar 3-(Beta-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione129025-96-353 % similar Sennoside B128-57-449 % similar Sennoside A81-27-649 % similar

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

Same formula

3′-Hydroxypuerarin117060-54-5 Sophoricoside152-95-4 Emodin 8-O-β-D-glucopyranoside23313-21-5 Isovitexin29702-25-8 Aloe-emodin 8-O-β-D-glucopyranoside33037-46-6 Vitexin3681-93-4 Isovitexin38953-85-4 Afzelin482-39-3

Elsewhere

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