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CAS No.: | 3681-93-4 |
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Name: | Vitexin |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C21H20O10 |
Molecular Weight: | 432.384 |
Synonyms: | Flavone,8-D-glucosyl-4',5,7-trihydroxy- (7CI);Vitexin (8CI);8-C-b-D-Glucopyranosylapigenin;Apigenin 8-C-glucoside;Orientoside;Vitexina; |
EINECS: | 222-963-8 |
Density: | 1.686 g/cm3 |
Melting Point: | 256-257 °C |
Boiling Point: | 767.7 °C at 760 mmHg |
Flash Point: | 273.1 °C |
Appearance: | Yellow powder |
PSA: | 181.05000 |
LogP: | 0.09170 |
The IUPAC name of 8-β-d-Glucopyranosyl-apigenin is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one. With the CAS registry number 3681-93-4, it is also named as Vitexin. The product's categories are Tetra-substituted Flavones; Alphabetic; Carbohydrates; Food & Beverage Standards; Neat Components Analytical Standards; V, and the other registry number is 521-33-5. Besides, it is an apigenin flavone glycoside, which is found in Pennisetum millet (Pearl Millet). This chemical is light yellow powder that inhibits thyroid peroxidase contributing to goiter. In addition, its molecular formula is C21H20O10 and molecular weight is 432.38.
The other characteristics of 8-β-d-Glucopyranosyl-apigenin can be summarized as: (1)EINECS: 222-963-8; (2)ACD/LogP: 1.28; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 1.16; (5)ACD/LogD (pH 7.4): -0.34; (6)ACD/BCF (pH 5.5): 4.23; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 90.66; (9)ACD/KOC (pH 7.4): 2.87; (10)#H bond acceptors: 10; (11)#H bond donors: 7; (12)#Freely Rotating Bonds: 10; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 103.7 cm3; (15)Molar Volume: 256.3 cm3; (16)Surface Tension: 99 dyne/cm; (17)Density: 1.686 g/cm3; (18)Flash Point: 273.1 °C; (19)Melting Point: 256-257 °C; (20)Enthalpy of Vaporization: 117.27 kJ/mol; (21)Boiling Point: 767.7 °C at 760 mmHg; (22)Vapour Pressure: 8.68E-25 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2\C=C(/Oc1c(c(O)cc(O)c12)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c4ccc(O)cc4
(2)InChI: InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
(3)InChIKey: SGEWCQFRYRRZDC-VPRICQMDBU
(4)Std. InChI: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
(5)Std. InChIKey: SGEWCQFRYRRZDC-VPRICQMDSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD25 | intraperitoneal | 1mg/kg (1mg/kg) | Planta Medica. Vol. 43, Pg. 396, 1981. |