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

• ChemBase ID: 129822
• Molecular Formular: C21H20O10
• Molecular Mass: 432.3775
• Monoisotopic Mass: 432.10564684
• SMILES: c1ccc(cc1)c1cc(=O)c2c(c(c(cc2o1)O)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccccc2)C(C(C1O)O)O
• InChI: InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2
• InChIKey: WTYYPLMAODUDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-phenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: tetuin
• Synonyms: Baicalein 6-glucoside; Baicalein 6-O-glucoside; Tetuin

Database IDs

• CAS Number: 28279-72-3
• PubChem SID: 162224109
• PubChem CID: 12443368; 5321896
• Wikipedia Title: Tetuin

CALCULATED PROPERTIES

• Acid pKa: 7.016108
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.42569256
• LogD (pH = 7.4): -0.088528
• Log P: 0.43862104
• Molar Refractivity: 105.0583 cm^3
• Polarizability: 40.841007 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false