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| CAS No.: | 478-61-5 |
|---|---|
| Name: | Berbamine |
| Molecular Structure: | |
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| Formula: | C37H40N2O6 |
| Molecular Weight: | 608.734 |
| Synonyms: | Berbaman-12-ol,6,6',7-trimethoxy-2,2'-dimethyl-;Berbamine (6CI,7CI,8CI);(+)-Berbamine;16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol,3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-,[4aS-(4aR*,16aS*)]-;NSC 121842;d-Berbamine;16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol,3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-; |
| EINECS: | 207-523-5 |
| Density: | 1.204 g/cm3 |
| Melting Point: | 225°C |
| Boiling Point: | 706.985 °C at 760 mmHg |
| Flash Point: | 381.371 °C |
| Appearance: | white crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| PSA: | 72.86000 |
| LogP: | 6.73520 |
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Specification
The Berbamine, with the CAS registry number 478-61-5, is also known as 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol,3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-. It belongs to the product categories of Alkaloids; Anilines, Aromatic Amines and Nitro Compounds. Its EINECS number is 207-523-5. This chemical's molecular formula is C37H40N2O6 and molecular weight is 608.72. What's more, its systematic name is 6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol. Its classification codes are: (1)Agricultural Chemical; (2)Analgesics; (3)Analgesics, Non-Narcotic; (4)Anti-Inflammatory Agents; (5)Anti-arrhythmia agents; (6)Anti-inflammatory agents, non-steroidal; (7)Antihypertensive agents; (8)Antirheumatic Agents; (9)Calcium channel blockers; (10)Cardiovascular Agents; (11)Drug / Therapeutic Agent; (12)Experimental pesticide; (13)Membrane Transport Modulators; (14)Natural Product; (15)Peripheral Nervous System Agents; (16)Sensory System Agents; (17)Unspecified / Unclassified pesticide. This chemical should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from oxides. It is a calcium channel blocker. It is a stimulative white blood cells hyperplasia medicine, and it is used for hypoleukocytosis caused by various reasons.
Physical properties of Berbamine are: (1)ACD/LogP: 3.326; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.26; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 44.59; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 345.06; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.86 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 173.33 cm3; (15)Molar Volume: 505.551 cm3; (16)Polarizability: 68.713×10-24cm3; (17)Surface Tension: 44.67 dyne/cm; (18)Density: 1.204 g/cm3; (19)Flash Point: 381.371 °C; (20)Enthalpy of Vaporization: 107.113 kJ/mol; (21)Boiling Point: 706.985 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of Berbamine: it can be used to produce berbamine acetate ester. It will need reagent pyridine. The yield is about 100%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O(c7c(OC)cc4c5c7Oc1cc2c(cc1OC)CCN(C)[C@H]2Cc6ccc(Oc3cc(ccc3O)C[C@H]5N(C)CC4)cc6)C
(2)Std. InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1
(3)Std. InChIKey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 75mg/kg (75mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 24, Pg. 2413, 1976. | |
| mouse | LD50 | intravenous | 17430ug/kg (17.43mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 14, Pg. 45, 1983. | |
| mouse | LD50 | oral | 1700mg/kg (1700mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 14, Pg. 45, 1983. | |
| rat | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 26, 1953. |