2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 306261
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(cc2=O)c1cc(c(c(c1)CC=C(C)C)O)O)O)O
• Canonical SMILES: CC(=CCc1cc(cc(c1O)O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
• InChIKey: QLZMBCVLWOJASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: epimedokoreanin B
• Synonyms: 8,5'-Diprenylluteolin; Epimedokoreanin B

Database IDs

• CAS Number: 161068-53-7

CALCULATED PROPERTIES

• Acid pKa: 6.4066844
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.809751
• LogD (pH = 7.4): 4.761738
• Log P: 5.8602576
• Molar Refractivity: 123.3804 cm^3
• Polarizability: 45.613926 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder