Tectorigenin

The Tectorigenin, with the CAS registry number 548-77-6, is also known as 4,5,7-Trihydroxy-6-methoxyisoflavone. This chemical's molecular formula is C₁₆H₁₂O₆ and molecular weight is 300.26. What's more, its systematic name is 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one. Its classification code is Mutation data. Tectorigenin is an O-methylated isoflavone, a type of flavonoid. It can be isolated from leopard lily (Belamcanda chinensis), in Iris unguicularis or Pueraria thunbergiana.

Physical properties of Tectorigenin are: (1)ACD/LogP: 2.838; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 74.05; (6)ACD/BCF (pH 7.4): 5.45; (7)ACD/KOC (pH 5.5): 730.25; (8)ACD/KOC (pH 7.4): 53.76; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 96.22 Å²; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 76.53 cm³; (15)Molar Volume: 198.565 cm³; (16)Polarizability: 30.339×10^-24cm³; (17)Surface Tension: 72.8 dyne/cm; (18)Density: 1.512 g/cm³; (19)Flash Point: 230.135 °C; (20)Enthalpy of Vaporization: 92.805 kJ/mol; (21)Boiling Point: 601.506 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Tectorigenin: this chemical can be prepared by 5,7-dihydroxy-6-methoxy-3-(4-methoxy-phenyl)-chromen-4-one at the temperature of - 70 °C. This reaction will need reagent boron tribromide and solvent H₂Cl₂ with the reaction time of 3 hours. The yield is about 40%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O)c(OC)c(O)cc3O/C=C/1c2ccc(O)cc2
(2)Std. InChI: InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
(3)Std. InChIKey: OBBCRPUNCUPUOS-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	3gm/kg (3000mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64, Pg. 186, 1968.