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Chemical structure of Paeoniflorigenone

GC61799

Paeoniflorigenone

Also known as [(1S,3R,6S,8S,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate

Paeoniflorigenone, isolated as an active ingredient from the root of moutan cortex, induces apoptosis selectively in the cancer cell lines and exhibits antiproliferative effect

ChemicalCAS80454-42-8MW318.32FormulaC17H18O6
CAS number
80454-42-8
Molecular weight
318.32
Formula
C17H18O6
InChIKey
BANPEMKDTXIFRE-GMKCAIKYSA-N
Catalogue number
GC61799
Brand
GLPBIO
Computed properties PubChem CID 133475 · XLogP 0.8 · TPSA 82.1 Ų · H-bond donors 1
XLogP
0.8
TPSA
82.1 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
23

SMILES C[C@@]12CC(=O)[C@H]3C[C@@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O

Computed descriptors from PubChem (CID 133475), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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