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Chemical structure of 4,5-Dimethoxycanthin-6-one

GC68544

4,5-Dimethoxycanthin-6-one

Also known as 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

4,5-Dimethoxycanthin-6-one is an effective and non-competitive inhibitor of CYP1A2-mediated phenacetin O-deethylation, with an IC50 value of 1·7 μM and a Ki value of 2·6 μM· It is a bioactive alkaloid isolated from Picrasma quassioides BENNET (Simaroubaceae)

ChemicalCAS18110-87-7MW280.28FormulaC16H12N2O3
CAS number
18110-87-7
Molecular weight
280.28
Formula
C16H12N2O3
Solubility
DMSO ： 10 mg/mL (35·68 mM; Need ultrasonic)
InChIKey
ATONBUGCNDSBBC-UHFFFAOYSA-N
Catalogue number
GC68544
Brand
GLPBIO
Computed properties PubChem CID 638215 · XLogP 2.3 · TPSA 53.4 Ų · H-bond donors 0
XLogP
2.3
TPSA
53.4 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
21

SMILES COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC

Computed descriptors from PubChem (CID 638215), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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