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Chemical structure of Aurantio-obtusin β-D-glucoside

GC38570

Aurantio-obtusin β-D-glucoside

Also known as 1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Aurantio-obtusin β-D-glucoside (Glucoaurantio-obtusin), isolated from Cassiae Semen (seeds of Cassia tora), is a glucoside of aurantio-obtusin

ChemicalCAS129025-96-3MW492.43FormulaC23H24O12
CAS number
129025-96-3
Molecular weight
492.43
Formula
C23H24O12
Solubility
DMSO ： 50 mg/mL (101·54 mM; Need ultrasonic)
InChIKey
LQYQYAJWKXDTHR-PHVGODQESA-N
Catalogue number
GC38570
Brand
GLPBIO
Computed properties PubChem CID 442725 · XLogP 0.9 · TPSA 192 Ų · H-bond donors 6
XLogP
0.9
TPSA
192 Ų
H-bond donors
6
H-bond acceptors
12
Rotatable bonds
5
Heavy atoms
35

SMILES CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O

Computed descriptors from PubChem (CID 442725), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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