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Chemical structure of Benzoyloxypaeoniflorin

GC35494

Benzoyloxypaeoniflorin

Also known as [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

Benzoyloxypaeoniflorin, isolated from the root of Paeonia suffruticosa, is a tyrosinase inhibitor against mushroom tyrosinase with IC50 of 0·453 mM

ChemicalCAS72896-40-3MW600.57FormulaC30H32O13
CAS number
72896-40-3
Molecular weight
600.57
Formula
C30H32O13
Solubility
DMSO ： ≥ 100 mg/mL (166·51 mM)
InChIKey
VIWQCBZFJFSCLC-HRCYFWENSA-N
Catalogue number
GC35494
Brand
GLPBIO
Computed properties PubChem CID 21631107 · XLogP 0.3 · TPSA 191 Ų · H-bond donors 5
XLogP
0.3
TPSA
191 Ų
H-bond donors
5
H-bond acceptors
13
Rotatable bonds
10
Heavy atoms
43

SMILES C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O

Computed descriptors from PubChem (CID 21631107), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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