Glycyrrhizic acid

The Glycyrrhizinic acid, with the CAS registry number 1405-86-3, is also known as 3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid. It belongs to the product categories of Tri-Terpenoids; Biochemistry; Disaccharides; Glycosides; Sugars; The group of Liquorice. Its EINECS registry number is 215-785-7. This chemical's molecular formula is C₄₂H₆₂O₁₆ and molecular weight is 822.94. Its IUPAC name is called (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4alphaR,6alphaR,6betaS,8alphaS,11S,12alphaR,14alphaR,14betaS)-11-carboxy-4,4,6alpha,6blpha,8alpha,11,14beta-heptamethyl-14-oxo-2,3,4alpha,5,6,7,8,9,10,12,12alpha,14alpha-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. This chemical's classification codes are Anti-Inflammatory Agents; Drug / Therapeutic Agent; Human Data; Mutation data. When you are using this chemical, please be cautious about it. You should not breathe its dust. In addition, you must avoid contacting it with skin and eyes.

Physical properties of Glycyrrhizinic acid: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 201.36 cm³; (14)Molar Volume: 572.6 cm³; (15)Surface Tension: 73.6 dyne/cm; (16)Density: 1.43 g/cm³; (17)Flash Point: 288.1 °C; (18)Enthalpy of Vaporization: 160.44 kJ/mol; (19)Boiling Point: 971.4 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by supercritical CO₂ extraction. The reaction time is 5 hours with reaction temperature of 40 °C.

Uses of Glycyrrhizinic acid: This chemical can be used as sweeteners, flavoring agents, flavor enhancers. Besides, It can be used as a drug for anti-inflammatory response. This chemical is used as a sweetener widely used in various types of food.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]7O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]6O[C@@H]2C(C)(C)[C@@H]3CC[C@@]1(C)[C@]5(C(=C/C(=O)[C@@H]1[C@@]3(C)CC2)\[C@@H]4C[C@](C(=O)O)(C)CC[C@]4(C)CC5)C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O
(2)InChI: InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
(3)InChIKey: LPLVUJXQOOQHMX-QWBHMCJMBD

The toxicity data is as follows: