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| CAS No.: | 548-37-8 |
|---|---|
| Name: | VERBENALIN |
| Molecular Structure: | |
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| Formula: | C17H24O10 |
| Molecular Weight: | 388.372 |
| Synonyms: | Verbenalinp; Verbenaline; VERBENALOSIDE; CORNIN; |
| Density: | 1.5 g/cm3 |
| Melting Point: | 180-182°C |
| Boiling Point: | 610.1 °C at 760 mmHg |
| Flash Point: | 219.4 °C |
| Appearance: | Off-white powder |
| Safety: | 22-24/25 |
| PSA: | 151.98000 |
| LogP: | -1.94260 |
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Specification
The Verbenalin with its cas register number is 548-37-8. It also can be called as Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1S-(1-alpha,4a-alpha,7-alapha,7a-alpha))- and the IUPAC Name about this chemical is methyl(1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate. When you are using it, please not breathe dust and avoid contact with skin and eyes.
Physical properties about Verbenalin are: (1)ACD/LogP: -2.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.39; (4)ACD/LogD (pH 7.4): -2.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.2; (8)ACD/KOC (pH 7.4): 1.2; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 107.98Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 87.45 cm3; (15)Molar Volume: 258.8 cm3; (16)Polarizability: 34.66x10-24cm3; (17)Surface Tension: 69.6 dyne/cm; (18)Enthalpy of Vaporization: 103.93 kJ/mol; (19)Vapour Pressure: 1.95E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C[C@H](C)[C@H]2[C@@H](O\C=C(\C(=O)OC)[C@@H]12)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
(2)InChI: InChI=1/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
(3)InChIKey: HLXRWTJXGMHOFN-XJSNKYLABI
(4)Std. InChI: InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
(5)Std. InChIKey: HLXRWTJXGMHOFN-XJSNKYLASA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 3gm/kg (3000mg/kg) | Fitoterapia. Vol. 69, Pg. 135, 1998. | |
| mouse | LD | oral | > 3gm/kg (3000mg/kg) | Fitoterapia. Vol. 69, Pg. 135, 1998. |