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CAS No.: | 11013-97-1 |
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Name: | Methyl hesperidin |
Molecular Structure: | |
Formula: | C29H36O15 |
Molecular Weight: | 624.65 |
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; |
EINECS: | 248-865-5 |
Density: | 1.58 g/cm3 |
Boiling Point: | 900.4 °C at 760 mmHg |
Flash Point: | 293 °C |
Appearance: | Yellow to Light yellow crystalline pwoder |
PSA: | 223.29000 |
LogP: | -0.85360 |
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 |
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mouse | LD50 | intravenous | 750mg/kg (750mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 53, Pg. 237S, 1957. |