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

• ChemBase ID: 129583
• Molecular Formular: C21H20O10
• Molecular Mass: 432.3775
• Monoisotopic Mass: 432.10564684
• SMILES: O=c1c2c(O)cc(O)cc2occ1c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
• InChIKey: ISQRJFLLIDGZEP-CMWLGVBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
• IUPAC Traditional name: sophoricoside
• Synonyms: Genistein β-glucoside; 4'-β-D-glucopyranosyloxy-5,7-dihydroxyisoflavone; 4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenylbeta-D-glucopyranoside; 4-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)phenylalpha-L-gulopyranoside; Sophoricoside

Database IDs

• CAS Number: 152-95-4
• PubChem SID: 162223873
• PubChem CID: 5321398
• Chemspider ID: 4479150
• Wikipedia Title: Sophoricoside

CALCULATED PROPERTIES

• Acid pKa: 6.608351
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.7764564
• LogD (pH = 7.4): -0.033749204
• Log P: 0.8088043
• Molar Refractivity: 103.8273 cm^3
• Polarizability: 40.838238 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale yellow solid

Product Information

• Classification: Rare Genuine Natural Compounds