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Chemical structure of Praeruptorin E

GC36955

Praeruptorin E

Also known as [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Praeruptorin E is a main bioactive constituent of Peucedanum praeruptorum (also known as Bai-Hua Qian Hu)

ChemicalCAS78478-28-1MW428.47FormulaC24H28O7
CAS number
78478-28-1
Molecular weight
428.47
Formula
C24H28O7
Solubility
DMSO ： 25 mg/mL (58·35 mM; Need ultrasonic)
InChIKey
UFUVJROSOIXJGR-WLISBCLRSA-N
Catalogue number
GC36955
Brand
GLPBIO
Computed properties PubChem CID 6440581 · XLogP 4.4 · TPSA 88.1 Ų · H-bond donors 0
XLogP
4.4
TPSA
88.1 Ų
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
31

SMILES C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

Computed descriptors from PubChem (CID 6440581), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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