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Aconitine, its cas register number is 302-27-2. It also can be called Acetylbenzoylaconine. Aconitine is synthesized by the aconitum plant via terpenoid biosynthesis from mevalonic acid that polymerizes subsequent to phosphorylation. The systematic name of aconitine is (1α,3α,6α,14α,15α,16β)-8-acetyloxy-20-ethyl-3,13,15-trihydroxy-1,6-16-trimethoxy-4-(methoxymethyl)aconitanyl-14-benzoate. It has the chemical formula C34H47NO11 and a molecular weight of 645.75 g/mol. In China, aconitine is also used as a herbal medicine against pain.
Physical properties about Aconitine are: (1)ACD/LogP: 0.867; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 2.65; (7)ACD/KOC (pH 5.5): 35.29; (8)ACD/KOC (pH 7.4): 69.66; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 163.113 cm3; (14)Molar Volume: 468.236 cm3; (15)Polarizability: 64.663 10-24cm3; (16)Surface Tension: 63.3790016174316 dyne/cm; (17)Density: 1.379 g/cm3; (18)Flash Point: 387.557 °C; (19)Enthalpy of Vaporization: 110.034 kJ/mol; (20)Boiling Point: 717.214 °C at 760 mmHg
Uses of Aconitine: Aconitine was previously used as an antipyretic and analgesic and still has some limited application in herbal medicine although the narrow therapeutic index makes calculating appropriate dosage difficult.
When you are using this chemical, please be cautious about it as the following:
1. Avoid contact with skin;
2. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
3. Wear suitable protective clothing;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27+,28-,29?,31?,32-,33+,34-/m1/s1;
(2)InChIKey=XFSBVAOIAHNAPC-FZYWAKRPSA-N;
(3)SmilesC1[C@@H]2[C@]34[C@@H]5[C@@](C[N@]([C@@H]3[C@@H]([C@@H]5OC)[C@@]3([C@@H]2[C@H](OC(c2ccccc2)=O)[C@]1([C@H](OC)[C@H]3O)O)OC(C)=O)CC)([C@@H](O)C[C@@H]4OC)COC
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LD50 | intravenous | 80ug/kg (.08mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 324, 1955. |
cat | LDLo | subcutaneous | 100ug/kg (.1mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981. | |
dog | LDLo | intravenous | 350ug/kg (.35mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1291, 1935. | |
frog | LDLo | subcutaneous | 586ug/kg (.586mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1291, 1935. | |
guinea pig | LD50 | intravenous | 60ug/kg (.06mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 324, 1955. |
guinea pig | LDLo | subcutaneous | 50ug/kg (.05mg/kg) | Journal of the American Pharmaceutical Association. Vol. 12, Pg. 957, 1923. | |
human | LDLo | oral | 28mg/kg (28mg/kg) | GASTROINTESTINAL: OTHER CHANGES BEHAVIORAL: EXCITEMENT GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 72, 1969. |
mouse | LD50 | intraperitoneal | 270ug/kg (.27mg/kg) | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 170, 1981. | |
mouse | LD50 | intravenous | 100ug/kg (.1mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | European Journal of Pharmacology. Vol. 337, Pg. 165, 1997. |
mouse | LD50 | oral | 1mg/kg (1mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(1), Pg. 159, 1982. | |
mouse | LD50 | subcutaneous | 270ug/kg (.27mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 225, 1989. | |
pigeon | LDLo | subcutaneous | 66ug/kg (.066mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1291, 1935. | |
rabbit | LDLo | subcutaneous | 131ug/kg (.131mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1291, 1935. | |
rat | LD50 | intravenous | 80ug/kg (.08mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 324, 1955. |
rat | LDLo | intraperitoneal | 250ug/kg (.25mg/kg) | CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Proceedings of the Society for Experimental Biology and Medicine. Vol. 26, Pg. 221, 1928. |