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Chemical structure of Galloylalbiflorin

GC76445

Galloylalbiflorin

Also known as [(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Galloylalbiflorin (6′-O-Galloylalbiflorin) is an androgen receptor (AR) antagonist (IC50=53·3 μM) and can be found in the roots of Paeonia lactiflora

ChemicalCAS929042-36-4MW632.57FormulaC30H32O15
CAS number
929042-36-4
Molecular weight
632.57
Formula
C30H32O15
InChIKey
NKYKOCKNAQIWRZ-QKYHNZPSSA-N
Catalogue number
GC76445
Brand
GLPBIO
Computed properties PubChem CID 124079396 · XLogP -0.4 · TPSA 239 Ų · H-bond donors 7
XLogP
-0.4
TPSA
239 Ų
H-bond donors
7
H-bond acceptors
15
Rotatable bonds
10
Heavy atoms
45

SMILES C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O

Computed descriptors from PubChem (CID 124079396), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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