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Chemical structure of Aloe-emodin-8-O-β-D-glucopyranoside

GC35298

Aloe-emodin-8-O-β-D-glucopyranoside

Also known as 1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Aloe-emodin-8-O-β-D-glucopyranoside, a compound isolated from Saussrurea lappa, is a moderate inhibitor of human protein tyrosine phosphatase 1B (hPTP1B) with an IC50 of 26·6 μM

ChemicalCAS33037-46-6MW432.38FormulaC21H20O10
CAS number
33037-46-6
Molecular weight
432.38
Formula
C21H20O10
Solubility
DMSO ： 50 mg/mL (115·64 mM; Need ultrasonic)
InChIKey
KIZBWUUJNJEYCM-JNHRPPPUSA-N
Catalogue number
GC35298
Brand
GLPBIO
Computed properties PubChem CID 5317644 · XLogP 0 · TPSA 174 Ų · H-bond donors 6
XLogP
0
TPSA
174 Ų
H-bond donors
6
H-bond acceptors
10
Rotatable bonds
4
Heavy atoms
31

SMILES C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO

Computed descriptors from PubChem (CID 5317644), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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