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| Name |
Methyl hesperidin |
EINECS | 248-865-5 |
| CAS No. | 11013-97-1 | Density | 1.58 g/cm3 |
| PSA | 223.29000 | LogP | -0.85360 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C29H36O15 | Boiling Point | 900.4 °C at 760 mmHg |
| Molecular Weight | 624.65 | Flash Point | 293 °C |
| Transport Information | N/A | Appearance | Yellow to Light yellow crystalline pwoder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Methylhesperidin;(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one;4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-;(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one;METHYLHESPERIDIN;4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-α-l-MANNOPYRANOSYL)-β-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, MONOMETHYL ETHER;Methylhesperidine; |
Methyl hesperidin Specification
The IUPAC name of Methylhesperidin is (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one. With the CAS registry number 11013-97-1, it is also named as 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-. The product's categories are Plant Extract; Biochemistry; Flavonoids; Natural Plant Extract. It is used to increase the resistance of capillaries, which makes the capillary permeability normalization. When heated to decomposition it emits acrid smoke and irritating fumes. Additioanally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 49.45; (6)ACD/BCF (pH 7.4): 17.8; (7)ACD/KOC (pH 5.5): 564.22; (8)ACD/KOC (pH 7.4): 203.11; (9)#H bond acceptors: 15; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Index of Refraction: 1.667; (13)Molar Refractivity: 146.83 cm3; (14)Molar Volume: 394 cm3; (15)Polarizability: 58.2×10-24 cm3; (16)Surface Tension: 87.5 dyne/cm; (17)Enthalpy of Vaporization: 137.12 kJ/mol; (18)Vapour Pressure: 6.8E-35 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Tautomer Count: 9; (21)Exact Mass: 624.20542; (22)MonoIsotopic Mass: 624.20542; (23)Topological Polar Surface Area: 223; (24)Heavy Atom Count: 44; (25)Complexity: 956; (26)Defined Atom StereoCenter Count: 11.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4c5c(O)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O[C@H](c3ccc(OC)c(OC)c3)C4
2. InChI:InChI=1/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 750mg/kg (750mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 53, Pg. 237S, 1957. |
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