7-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 156166
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: COc1ccc(cc1)c1coc2cc(ccc2c1=O)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3
• InChIKey: LPNBCGIVZXHHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7,4'-di-O-methyldaidzein
• Synonyms: Daidzein dimethyl ether; 4′,7-Dimethoxyisoflavone; 4',7-Dimethoxyisoflavone; 4',7-二甲氧基-异磺酮

Database IDs

• CAS Number: 1157-39-7
• MDL Number: MFCD00075889
• Beilstein Number: 265550
• PubChem SID: 24864137; 162250304
• PubChem CID: 136419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0222259
• LogD (pH = 7.4): 3.0222259
• Log P: 3.0222259
• Molar Refractivity: 78.6666 cm^3
• Polarizability: 30.299715 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (TLC); 97%
• Empirical Formula (Hill Notation): C17H14O4
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 38763

Biochem/physiol Actions
Plant isoflavone that promotes proliferation of mitochondria in cells damaged by toxins, trauma, or hypoxia. Activity is mediated through the activation and expression of sirtuin (SIRT1), a deacetylase and activator of PGC-1α.1