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Chemical structure of Ptaquiloside

GC74277

Ptaquiloside

Also known as (2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one

Ptaquiloside is a sesquiterpene glycoside isolated from Pteridium aquilinum var·latiusculum and has carcinogenic activity

ChemicalCAS87625-62-5MW398.45FormulaC20H30O8
CAS number
87625-62-5
Molecular weight
398.45
Formula
C20H30O8
Solubility
Ethanol ： 25 mg/mL (62·74 mM; Need ultrasonic and warming)
InChIKey
GPHSJPVUEZFIDE-YVPLJZHISA-N
Catalogue number
GC74277
Brand
GLPBIO
Computed properties PubChem CID 13962857 · XLogP -1.3 · TPSA 137 Ų · H-bond donors 5
XLogP
-1.3
TPSA
137 Ų
H-bond donors
5
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
28

SMILES C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Computed descriptors from PubChem (CID 13962857), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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