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| CAS No.: | 76-66-4 |
|---|---|
| Name: | Rhynchophylline |
| Molecular Structure: | |
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| Formula: | C22H28N2O4 |
| Molecular Weight: | 384.475 |
| Synonyms: | Corynoxan-16-carboxylicacid, 16,17-didehydro-17-methoxy-2-oxo-, methyl ester, (7b,16E,20a)-;Rhyncophylline (6CI,7CI,8CI);Mitrinermine;NSC 21731;Rhynchophyllin;Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-acetic acid, 6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, [1'R-[1'a,6'b,7'a(E),8'ab]]-;18.beta.-Glycyrrhetic acid;Mitrinermin; |
| Density: | 1.23 g/cm3 |
| Melting Point: | 216°; mp 197-199° (Ban et al., loc. cit.) |
| Boiling Point: | 560.8 °C at 760 mmHg |
| Flash Point: | 293 °C |
| Appearance: | Red brown or white fine powder |
| PSA: | 67.87000 |
| LogP: | 2.77610 |
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Specification
The Mitrinermin, with the CAS registry number 76-66-4, has the systematic name of methyl (7β,16E,20α)-16-(methoxymethylidene)-2-oxocorynoxan-17-oate. It belongs to the product category of Alkaloids. And the molecular formula of the chemical is C22H28N2O4.
The characteristics of Mitrinermin are as followings: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.47; (7)ACD/KOC (pH 5.5): 2.71; (8)ACD/KOC (pH 7.4): 112.79; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 105.57 cm3; (15)Molar Volume: 310.2 cm3; (16)Polarizability: 41.85×10-24cm3; (17)Surface Tension: 52.2 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 293 °C; (20)Enthalpy of Vaporization: 84.35 kJ/mol; (21)Boiling Point: 560.8 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-12 mmHg at 25°C.
Uses of Mitrinermin: It is always used to treat hypertension, and it is also helpful in treating high blood pressure in I and II period. What's more, it also can improve deformation capacity of red blood cells, and restrain the adverse factors on the erythrocyte deformation ability damage.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2Nc1ccccc1[C@]24[C@H]3N(C[C@@H]([C@@H](C(=C\OC)/C(=O)OC)C3)CC)CC4
(2)InChI: InChI=1/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
(3)InChIKey: DAXYUDFNWXHGBE-KAXDATADBC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 134mg/kg (134mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 94, Pg. 17, 1989. |
| mouse | LD50 | intravenous | 105mg/kg (105mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 94, Pg. 17, 1989. |