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

• ChemBase ID: 129381
• Molecular Formular: C27H30O15
• Molecular Mass: 594.5181
• Monoisotopic Mass: 594.15847026
• SMILES: c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)OC1C(C(C(C(O1)CO)O)O)O)C1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3oc(cc(=O)c3c(c2C2OC(CO)C(C(C2O)O)O)O)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
• InChIKey: HGUVPEBGCAVWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: Isovitexin-7-O-glucoside; Saponaretin-7-O-glucoside; Saponarin

Database IDs

• CAS Number: 20310-89-8
• PubChem SID: 162223675
• PubChem CID: 4636593
• Wikipedia Title: Saponarin

CALCULATED PROPERTIES

• Acid pKa: 7.99141
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -2.3200874
• LogD (pH = 7.4): -2.4202497
• Log P: -2.3186998
• Molar Refractivity: 138.1766 cm^3
• Polarizability: 54.541706 Å^3
• Polar Surface Area: 256.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false