3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 128726
• Molecular Formular: C22H22O9
• Molecular Mass: 430.40468
• Monoisotopic Mass: 430.12638228
• SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)C(C(C1O)O)O
• InChI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3
• InChIKey: MGJLSBDCWOSMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: ononin
• Synonyms: calycosin-7-O-beta-D-glucoside; Formononetin glucoside; Formononetin-7-glucoside; Formononetin 7-O-glucoside; Ononin

Database IDs

• CAS Number: 486-62-4
• PubChem SID: 162223032
• PubChem CID: 3733033; 442813
• CHEMBL: 465980
• Wikipedia Title: Ononin

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.6082636
• LogD (pH = 7.4): 0.6082568
• Log P: 0.6082637
• Molar Refractivity: 106.3287 cm^3
• Polarizability: 42.069378 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R