3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 305476
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)O)c1cc(c(cc1)O)CC=C(C)C)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)CC=C(C)C)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)25-24(30)23(29)21-20(31-25)12-19(27)17(22(21)28)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
• InChIKey: XHCCZOWAHHBCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: glyasperin A
• Synonyms: Glyasperin A

Database IDs

• CAS Number: 142474-52-0

CALCULATED PROPERTIES

• Acid pKa: 6.196454
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.837603
• LogD (pH = 7.4): 4.5549192
• Log P: 5.916999
• Molar Refractivity: 123.3669 cm^3
• Polarizability: 45.622482 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder