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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 | 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; |
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. |