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Chemical structure of Bergaptol

GC33909

Bergaptol

Also listed as Bergaptol (5-Hydroxypsoralen)

Bergaptol (5-Hydroxypsoralen) is a hydroxylated psoralen that acts as a potent inhibitors of debenzylation activity of CYP3A4 enzyme with an IC50 value of 24·92 uM

ChemicalCAS486-60-2MW202.16FormulaC11H6O4
CAS number
486-60-2
Molecular weight
202.16
Formula
C11H6O4
Solubility
DMSO ： ≥ 50 mg/mL (247·33 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
GIJHDGJRTUSBJR-UHFFFAOYSA-N
Catalogue number
GC33909
Brand
GLPBIO
Computed properties PubChem CID 5280371 · XLogP 2 · TPSA 59.7 Ų · H-bond donors 1
XLogP
2
TPSA
59.7 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
0
Heavy atoms
15

SMILES C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

Computed descriptors from PubChem (CID 5280371), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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