Isosilybin

The cas register number of Isosilybin is 72581-71-6. It also can be called as 2-(2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one and the IUPAC Name about this chemical is (2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one. It belongs to the following product categories, such as Miscellaneous Natural Products, Intermediates & Fine Chemicals, Pharmaceuticals and so on. This chemical is useful in the treatment of liver disease.

Physical properties about Isosilybin are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 52.89; (6)ACD/BCF (pH 7.4): 17.16; (7)ACD/KOC (pH 5.5): 591.68; (8)ACD/KOC (pH 7.4): 192; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 100.14Ų; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 119.96 cm³; (15)Molar Volume: 315.9 cm³; (16)Polarizability: 47.55x10^-24cm³; (17)Surface Tension: 73 dyne/cm; (18)Enthalpy of Vaporization: 120.96 kJ/mol; (19)Vapour Pressure: 1.63E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c5c(O)cc(O)cc5OC(c2ccc3OC(c1ccc(O)c(OC)c1)C(Oc3c2)CO)C4O
(2)InChI: InChI=1/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
(3)InChIKey: FDQAOULAVFHKBX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
(5)Std. InChIKey: FDQAOULAVFHKBX-UHFFFAOYSA-N