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| CAS No.: | 58812-37-6 |
|---|---|
| Name: | Toosendanin |
| Molecular Structure: | |
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| Formula: | C30H38O11 |
| Molecular Weight: | 574.625 |
| Synonyms: | 24-Norchola-20,22-diene-4-carboxaldehyde, 3,12-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic 4,19-hemiacetal, (1-α,3-α,4-β(R), 5-α,7-α,12-α,13-α,14-β,15-β,17-α)-;28-Deacetylsendanin;Chuanliansu; |
| Density: | 1.44 g/cm3 |
| Melting Point: | 178-180 °C |
| Boiling Point: | 714 °C at 760 mmHg |
| Flash Point: | 385.6 °C |
| Appearance: | White crystalline powder |
| Safety: | 24/25 |
| PSA: | 165.26000 |
| LogP: | 1.46610 |
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Specification
The Toosendanin, with the CAS registry number 58812-37-6, is also known as 28-Deacetylsendanin. It belongs to the product category of Limonoids (Citrus, Bitter Compounds). This chemical's molecular formula is C30H38O11 and molecular weight is 574.62. What's more, its systematic name is (1S,3R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,14R)-9-(furan-3-yl)-1,6,14-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxirene-3,10-diyl diacetate. It is used as botanic insecticides. It exists in the bark of melia toosendan.
Physical properties of Toosendanin are: (1)ACD/LogP: -0.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.38; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.82; (8)ACD/KOC (pH 7.4): 14.82; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 132.26 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 139.13 cm3; (15)Molar Volume: 396.6 cm3; (16)Polarizability: 55.15×10-24cm3; (17)Surface Tension: 66.9 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 385.6 °C; (20)Enthalpy of Vaporization: 109.57 kJ/mol; (21)Boiling Point: 714 °C at 760 mmHg; (22)Vapour Pressure: 2.15E-21 mmHg at 25°C.
Preparation: this chemical can be prepared by the following steps: smashing, leaching, acuum concentrating, spray drying the barks of melia toosendan, then crude extract is prepared.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C5[C@@H]3[C@@]12CO[C@@H](O)C([C@H](OC(=O)C)C[C@@H]1O)([C@@H]2C[C@@H](O)[C@@]3(C)[C@]67O[C@@H]7C[C@@H](c4ccoc4)[C@]6(C)[C@H]5OC(=O)C)C
(2)Std. InChI: InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26?,27+,28+,29+,30+/m0/s1
(3)Std. InChIKey: NAHTXVIXCMUDLF-SLWGVJJJSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 13800ug/kg (13.8mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 317, 1982. | |
| mouse | LD50 | intravenous | 14600ug/kg (14.6mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 317, 1982. | |
| mouse | LD50 | oral | 244mg/kg (244mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 317, 1982. | |
| mouse | LD50 | subcutaneous | 14300ug/kg (14.3mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 317, 1982. | |
| rabbit | LD50 | intravenous | 4200ug/kg (4.2mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 317, 1982. | |
| rat | LD50 | intraperitoneal | 98mg/kg (98mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 317, 1982. |