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The Bufogenin, with the CAS registry number 465-39-4, is also known as 14,15β-Epoxy-3β-hydroxy-5β-bufa-20,22-dienolide. It belongs to the product category of Steroids. This chemical's molecular formula is C24H32O4 and molecular weight is 384.51. What's more, its systematic name is called (3β,5β,15β)-3-Hydroxy-14,15-epoxybufa-20,22-dienolide. It need to store in a cool dark place.
Physical properties about Bufogenin are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 93.39; (6)ACD/BCF (pH 7.4): 93.39; (7)ACD/KOC (pH 5.5): 895.28; (8)ACD/KOC (pH 7.4): 895.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.06 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 105.54 cm3; (15)Molar Volume: 307.4 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 190.7 °C; (19)Enthalpy of Vaporization: 96.09 kJ/mol; (20)Boiling Point: 554.9 °C at 760 mmHg; (21)Vapour Pressure: 1.26E-14 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1O\C=C(/C=C/1)[C@@H]4[C@@]6(C)CC[C@H]3[C@@H](CC[C@@H]2C[C@@H](O)CC[C@@]23C)[C@]65O[C@@H]5C4
(2) InChI: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
(3) InChIKey: ATLJNLYIJOCWJE-CWMZOUAVSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
frog | LD50 | parenteral | 7830ug/kg (7.83mg/kg) | Drugs of the Future. Vol. 12, Pg. 837, 1987. | |
mouse | LD50 | intraperitoneal | 14mg/kg (14mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1239, 1982. | |
mouse | LD50 | intravenous | 4250ug/kg (4.25mg/kg) | Drugs in Japan Vol. 6, Pg. 899, 1982. | |
mouse | LD50 | oral | 59800mg/kg (59800mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1239, 1982. | |
mouse | LD50 | subcutaneous | 104mg/kg (104mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1239, 1982. | |
rat | LD50 | intravenous | 2200ug/kg (2.2mg/kg) | Drugs in Japan Vol. 6, Pg. 899, 1982. | |
rat | LD50 | parenteral | 21mg/kg (21mg/kg) | Drugs of the Future. Vol. 12, Pg. 837, 1987. |