This chemical is called Quercetin-7-glucoside, and its systematic name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside. With the molecular formula of C21H20O12, its molecular weight is 464.38. The CAS registry number of this chemical is 491-50-9, and its product category is Flavanols.
Other characteristics of the Quercetin-7-glucoside can be summarised as followings: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 118.6 Å2; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 107.14 cm3; (15)Molar Volume: 256.6 cm3; (16)Polarizability: 42.47×10-24cm3; (17)Surface Tension: 116.1 dyne/cm; (18)Density: 1.809 g/cm3; (19)Flash Point: 302.8 °C; (20)Enthalpy of Vaporization: 130.83 kJ/mol; (21)Boiling Point: 859.2 °C at 760 mmHg; (22)Vapour Pressure: 1.85E-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C3c4c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc4O/C(c2ccc(O)c(O)c2)=C3/O
2.InChI: InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
3.InChIKey: BBFYUPYFXSSMNV-HMGRVEAOBZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD | intraperitoneal | > 5gm/kg (5000mg/kg) | Pharmaceutical Chemistry Journal Vol. 19, Pg. 326, 1985. |
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