Gomisin A

The Gomisin A, with the CAS registry number 58546-54-6, is also known as Gomisin A. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C₂₃H₂₈O₇ and molecular weight is 416.46. What's more, its systematic name is (6S,7S)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol. Its classification codes are: (1)Anticarcinogenic agents; (2)Antineoplastic Agents; (3)Protective Agents. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from water. It is a natural cpd from Schizandra chinensis, plant used as tonic in traditional Chinese medicine. It is used as a chemical reagent.

Physical properties of Gomisin A are: (1)ACD/LogP: 4.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.77; (4)ACD/LogD (pH 7.4): 4.77; (5)ACD/BCF (pH 5.5): 2482.9; (6)ACD/BCF (pH 7.4): 2482.9; (7)ACD/KOC (pH 5.5): 9369.3; (8)ACD/KOC (pH 7.4): 9369.3; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.61 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 111.41 cm³; (15)Molar Volume: 344.1 cm³; (16)Polarizability: 44.16×10^-24cm³; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 304.4 °C; (20)Enthalpy of Vaporization: 91.23 kJ/mol; (21)Boiling Point: 579.7 °C at 760 mmHg; (22)Vapour Pressure: 2.79E-14 mmHg at 25°C.

Preparation: this chemical can be prepared by dibromomethane and met B at the temperature of 60 °C. This reaction will need reagent K₂CO₃ and solvent dimethylformamide with the reaction time of 1.5 hours. The yield is about 91%.

Uses of Gomisin A: it can be used to produce dibromogomisin A at the ambient temperature. It will need reagent bromine and solvent CHCl₃ with the reaction time of 3 hours. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c4c(OC1)c(OC)c3c2c(OC)c(OC)c(OC)cc2C[C@@](O)(C)[C@@H](C)Cc3c4
(2)Std. InChI: InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1
(3)Std. InChIKey: ZWRRJEICIPUPHZ-MYODQAERSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	390mg/kg (390mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Yakugaku Zasshi. Journal of Pharmacy. Vol. 101, Pg. 1030, 1981.
mouse	LD50	oral	777mg/kg (777mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Yakugaku Zasshi. Journal of Pharmacy. Vol. 101, Pg. 1030, 1981.
mouse	LD50	subcutaneous	500mg/kg (500mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Yakugaku Zasshi. Journal of Pharmacy. Vol. 101, Pg. 1030, 1981.