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

• ChemBase ID: 106085
• Molecular Formular: C22H22O10
• Molecular Mass: 446.40408
• Monoisotopic Mass: 446.1212969
• SMILES: COc1cc2c(occ(c2=O)c2ccc(O)cc2)cc1OC1OC(CO)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
• InChIKey: OZBAVEKZGSOMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: glycitin
• Synonyms: GLYCITIN

Database IDs

• PubChem SID: 162105904
• PubChem CID: 12004532

CALCULATED PROPERTIES

• Acid pKa: 8.962557
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.30454963
• LogD (pH = 7.4): 0.29304197
• Log P: 0.30469835
• Molar Refractivity: 108.3096 cm^3
• Polarizability: 42.728 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02199016

Purity: 99%
An isoflavone glycoside isolated from soybeans;
the aglycone form is glyciten.