CAS No.611-40-5,Tectoridin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	611-40-5
Name:	Tectoridin

Formula:	C₂₂H₂₂O₁₁
Molecular Weight:	462.41
Synonyms:	Tectoridin(7CI,8CI);Shekanin;Tectorigenin 7-O-b-D-glucopyranoside;Tectoridin;4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone;
Density:	1.609 g/cm³
Melting Point:	261.8-263.2oC
Boiling Point:	798.1 °C at 760 mmHg
Flash Point:	279.7 °C
PSA:	179.28000
LogP:	0.05850

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Specification

The IUPAC name of Tectoridin is 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. With the CAS registry number 611-40-5, it is also named as 4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone. The product's classification codes are Drug / Therapeutic Agent; Natural Product. Besides, it is the 7-glucoside of tectorigenin, which can be isolated from flowers of Pueraria thunbergiana. In addition, its molecular formula is C₂₂H₂₂O₁₁ and molecular weight is 462.40.

The other characteristics of Tectoridin can be summarized as: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): -1.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.55; (8)ACD/KOC (pH 7.4): 1.69; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 109.37 Å²; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 110.35 cm³; (15)Molar Volume: 287.2 cm³; (16)Polarizability: 43.74×10^-24cm³; (17)Surface Tension: 85.1 dyne/cm; (18)Density: 1.609 g/cm³; (19)Flash Point: 279.7 °C; (20)Enthalpy of Vaporization: 121.71 kJ/mol; (21)Boiling Point: 798.1 °C at 760 mmHg; (22)Vapour Pressure: 7.19E-27 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C4C(/c1ccc(O)cc1)=C\Oc3cc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)c(OC)c(O)c34
(2)InChI: InChI=1/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/t14-,17-,19+,20-,22-/m1/s1
(3)InChIKey: CNOURESJATUGPN-UDEBZQQRBO
(4)Std. 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/t14-,17-,19+,20-,22-/m1/s1
(5)Std. InChIKey: CNOURESJATUGPN-UDEBZQQRSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	4200mg/kg (4200mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64, Pg. 186, 1968.