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Tectoridin

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Name

Tectoridin

EINECS N/A
CAS No. 611-40-5 Density 1.609 g/cm3
PSA 179.28000 LogP 0.05850
Solubility N/A Melting Point 261.8-263.2oC
Formula C22H22O11 Boiling Point 798.1 °C at 760 mmHg
Molecular Weight 462.41 Flash Point 279.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 611-40-5 (Tectoridin) Hazard Symbols N/A
Synonyms

Tectoridin(7CI,8CI);Shekanin;Tectorigenin 7-O-b-D-glucopyranoside;Tectoridin;4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone;

 

Tectoridin 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.

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