Chrysophanol 8-O-β-D-glucopyranoside

C₂₁H₂₀O₉CAS 13241-28-6416.38 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Ketone Phenol

Properties

Molecular formula: C₂₁H₂₀O₉
Molar mass: 416.38 g/mol
Exact mass: 416.1107 Da
Melting point: 110 °C
logP: -0.35Crippen estimate
Polar surface area: 153.8 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 3
Stereocentres: S, R, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13241-28-6

SMILES

Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

InChIKey

WMMOMSNMMDMSRB-JNHRPPPUSA-N

InChI

InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

10 names

9,10-Anthracenedione, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
Glucopyranoside, 8-hydroxy-6-methyl-1-anthraquinonyl, β-D-
Glucopyranoside, 8-hydroxy-6-methyl-1-anthraquinonyl
Anthraquinone, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
8-(β-D-Glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthracenedione
Chrysophanol-8-mono-β-D-glucoside
O-β-D-Glucopyranosylchrysophanol
Chrysophanol-8-β-D-glucoside
Pulmatin
Chrysophanol 8-O-glucoside

Work with Chrysophanol 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

Emodin 8-O-β-D-glucopyranoside23313-21-580 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-678 % similar Emodin 1-O-beta-D-glucoside38840-23-277 % similar Physcion 1-O-beta-D-glucoside26296-54-873 % similar Sennoside B128-57-458 % similar Sennoside A81-27-658 % similar Chrysophanol481-74-353 % similar Sennoside C37271-16-253 % similar

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

Same formula

Puerarin3681-99-0 Daidzin552-66-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook