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Name |
Gomisin A |
EINECS | N/A |
CAS No. | 58546-54-6 | Density | 1.21 g/cm3 |
PSA | 75.61000 | LogP | 3.60240 |
Solubility | N/A | Melting Point |
88.5°C |
Formula | C23H28O7 | Boiling Point | 579.7 °C at 760 mmHg |
Molecular Weight | 416.471 | Flash Point | 304.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(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;(+)-Gomisin A;Besigomsin;Schisandrol B;Schisantherinol B;Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6S,7S,13aR)-;TJN 101;Wuweizi alcohol B;Wuweizichun B; |
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. |