2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 127366
• Molecular Formular: C23H24O12
• Molecular Mass: 492.42946
• Monoisotopic Mass: 492.12677621
• SMILES: CC1C(C(C(C(O1)Oc1c(oc2cc(c(c(c2c1=O)O)OC)OC)c1cc(c(cc1)O)O)O)O)O
• Canonical SMILES: COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3
• InChIKey: NVZCGVLCUJLTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: eupatolin
• Synonyms: Eupatolin

Database IDs

• CAS Number: 29725-50-6
• PubChem SID: 162221687
• PubChem CID: 5317290; 13942478
• Wikipedia Title: Eupatolin

CALCULATED PROPERTIES

• Acid pKa: 8.401845
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 0.8897574
• LogD (pH = 7.4): 0.84858775
• Log P: 0.8902975
• Molar Refractivity: 118.6773 cm^3
• Polarizability: 45.95158 Å^3
• Polar Surface Area: 184.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false