5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 5855
• Molecular Formular: C15H10O7
• Molecular Mass: 302.2357
• Monoisotopic Mass: 302.04265266
• SMILES: O=c1c2c(O)cc(O)cc2oc(c1)c1cc(O)c(O)c(c1)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
• InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: tricetin
• Synonyms: 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

Database IDs

• PubChem SID: 160969282; 99444701
• PubChem CID: 5281701

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.627726
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.0685213
• LogD (pH = 7.4): 1.2264762
• Log P: 2.0995586
• Molar Refractivity: 76.8757 cm^3
• Polarizability: 28.410448 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -3.21
• Solubility (Water): 1.84e-01 g/l

DETAILS

DrugBank - DB08230

Drug information: experimental