chempirical

Emodin 1-O-β-D-glucopyranoside

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

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

7 names
  • 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-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

Physcion 1-O-β-D-glucoside26296-54-881 % similar Phlorizin60-81-156 % similar Emodin518-82-155 % similar 3-(β-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 Trilobatin4192-90-946 % similar Carminic acid1260-17-946 % 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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