chempirical

Aloe-emodin 8-O-β-D-glucopyranoside

C21H20O10CAS 33037-46-6432.38 g/mol

Open in Covalent MOL file
OOHOHOOOHOHOHOOH
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
Melting point
239–240 °C
logP
-1.16Crippen estimate
Polar surface area
174.0 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
33037-46-6
SMILES
O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIKey
KIZBWUUJNJEYCM-JNHRPPPUSA-N
InChI
InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 9,10-Anthracenedione, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-
  • Glucopyranoside, 8-hydroxy-6-(hydroxymethyl)-1-anthraquinonyl, β-D-
  • 8-(β-D-Glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-9,10-anthracenedione
  • Aloe emodin 8-mono-β-D-glucoside
  • 1-Hydroxy-3-hydroxymethyl-8-β-D-glucosyloxyanthraquinone
  • Aloe emodin 8-monoglucoside
  • Aloe emodin 8-glucoside

Work with Aloe-emodin 8-O-β-D-glucopyranoside

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

Chrysophanol 8-O-β-D-glucopyranoside13241-28-678 % similar Sennoside C37271-16-266 % similar Sennoside D37271-17-366 % similar Sennoside B128-57-458 % similar Physcion 1-O-β-D-glucoside26296-54-858 % similar Sennoside A81-27-658 % similar Aloe emodin481-72-157 % similar Barbaloin1415-73-256 % 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 Vitexin3681-93-4 Emodin 1-O-β-D-glucopyranoside38840-23-2 Isovitexin38953-85-4 Afzelin482-39-3

Elsewhere

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