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Chemical structure of Diphyllin

GC39734

Diphyllin

Also known as 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

Diphyllin is an arylnaphthalene lignan isolated from Justicia procumbens and is a potent HIV-1 inhibitor with an IC50 of 0·38 μM

ChemicalCAS22055-22-7MW380.35FormulaC21H16O7
CAS number
22055-22-7
Molecular weight
380.35
Formula
C21H16O7
Solubility
DMSO ： 14·29 mg/mL (37·57 mM; Need ultrasonic)
InChIKey
VMEJANRODATDOF-UHFFFAOYSA-N
Catalogue number
GC39734
Brand
GLPBIO
Computed properties PubChem CID 100492 · XLogP 3.6 · TPSA 83.5 Ų · H-bond donors 1
XLogP
3.6
TPSA
83.5 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
3
Heavy atoms
28

SMILES COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC

Computed descriptors from PubChem (CID 100492), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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