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

• ChemBase ID: 129733
• Molecular Formular: C22H22O11
• Molecular Mass: 462.40348
• Monoisotopic Mass: 462.11621152
• SMILES: COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3
• InChIKey: CNOURESJATUGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: tectoridin
• Synonyms: Tectorigenin 7-glucoside; Glycosylated tectorigenin; Shekanin; 4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone; Tectoridin

Database IDs

• CAS Number: 611-40-5
• PubChem SID: 162224022
• PubChem CID: 6124513; 5281810
• CHEMBL: 520214
• Wikipedia Title: Tectoridin

CALCULATED PROPERTIES

• Acid pKa: 8.703642
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 0.6508634
• LogD (pH = 7.4): 0.62998134
• Log P: 0.65113306
• Molar Refractivity: 110.2905 cm^3
• Polarizability: 43.396946 Å^3
• Polar Surface Area: 175.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false