5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 179739
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12c(=O)cc(oc2cc(c(c1OC)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3
• InChIKey: URSUMOWUGDXZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• Synonyms: Tetramethylscutellarein

Database IDs

• CAS Number: 1168-42-9
• PubChem SID: 164235649
• PubChem CID: 96118

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3367
• LogD (pH = 7.4): 2.3367
• Log P: 2.3367
• Molar Refractivity: 92.824 cm^3
• Polarizability: 35.362377 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.413215

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Activator of the aryl hydrocarbon receptor (AhR); Cytochrome P450 inducer

Product Information

• Biological Source: Isol. from Salvia officinalis leaves, also from Callicarpa japonica, Orthosiphon stamineus, Marrubium peregrinum, Citrus, Chromolaena, Kickxia and other plants
• Application(s): Cytostatic