CAS No.113558-15-9,Baohuoside I Suppliers

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Basic Information

Molecular Structure:
CAS No.:	113558-15-9
Name:	Baohuoside I
Article Data:	17
Cas Database

Formula:	C₂₇H₃₀O₁₀
Molecular Weight:	514.529
Synonyms:	4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-(9CI);Baohuoside 1;Baohuoside I;Baohuside I;Icariin II;Icariside II;
Density:	1.46 g/cm³
Melting Point:	202-203 °C
Boiling Point:	759.4 °C at 760 mmHg
Flash Point:	253.8 °C
PSA:	159.05000
LogP:	2.59480

Synthetic route

: 489-32-7
icariin

: 113558-15-9
icariside II

Conditions

Conditions	Yield
With Cunninghamella blakesleana In methanol for 120h; Microbiological reaction; regioselective reaction;	95.1%
With cellulase In dimethyl sulfoxide at 37℃; pH=5.7; Enzymatic reaction;	84%
With β-glucanase; sodium acetate In aq. buffer at 50℃; for 5h; Enzymatic reaction;	79%

: C15H24N2O17P2

: 118525-40-9
icaritin

: 113558-15-9
icariside II

Conditions

Conditions	Yield
With recombinant rhamnosyl transferase from Epimedium pseudowushanense; UDP-rhamnose synthase from Epimedium pseudowushanense; nicotinamide adenine dinucleotide; NADPH In dimethyl sulfoxide at 30℃; for 12h; pH=7.4; Enzymatic reaction; regioselective reaction;	87%

: icariin

: 113558-15-9
icariside II

Conditions

Conditions	Yield
With hydrogenchloride; sodium acetate In ethanol; water at 50℃; for 5h; pH=5; Enzymatic reaction;	79%

icariin: icariin

: 113558-15-9
icariside II

Conditions

Conditions	Yield
With emulsin

epimedium koreanum Nakai, leaves; 1-butanol-ether-hexane-methanol extract of: epimedium koreanum Nakai, leaves; 1-butanol-ether-hexane-methanol extract of

A: 118525-40-9
icaritin

B: 113558-15-9
icariside II

C: 56725-99-6
3-hydroxy-7-O-β-glucose-8-prenyl-4'-methoxychrysin

Conditions

Conditions	Yield
With hydrogenchloride; methanol; water at 80℃; for 8h; Product distribution / selectivity; Heating / reflux;
With sodium methylate In pyridine at 80℃; for 8h; Product distribution / selectivity; Heating / reflux;
With acetic acid; β-glucuronidase; naringinase; hesperidinase; β-galactosidase; cellulase; amyloglucosidase at 37℃; for 48h; pH=4.5; Product distribution / selectivity;
Stage #1: epimedium koreanum Nakai, leaves; 1-butanol-ether-hexane-methanol extract of With water at 121℃; for 0.5h; Stage #2: at 30℃; for 120h; Product distribution / selectivity;

...Expand

: 518-82-1
1,6,8-trihydroxy-3-methyl-9,10-anthraquinone

: 489-32-7
icariin

A: 23313-21-5
anthraglycoside B

B: 113558-15-9
icariside II

Conditions

Conditions	Yield
With glycosyltransferase from Carthamus tinctorius (L.) (Honghua) recombinant; UDP; Cleland's reagent In aq. buffer at 30℃; for 12h; pH=7.4; Enzymatic reaction; regiospecific reaction;	A 26 %Chromat. B 24 %Chromat.

...Expand

: icariin

: 113558-15-9
icariside II

Conditions

Conditions	Yield
With GH1 thermostable putative β-glucosidase IagBgl1 from Ignisphaera aggregans at 90℃; for 1.5h; pH=6.5; Temperature; Concentration; pH-value; Enzymatic reaction;

: 113558-15-9
icariside II

: 118525-40-9
icaritin

Conditions

Conditions	Yield
With sulfuric acid In ethanol; water at 50℃; for 5h;	82%
With sulfuric acid In ethanol; water at 50℃; for 5h;	82%
With sulfuric acid In ethanol; water at 50℃; for 5h;	82%

: 629-03-8
1 ,6-dibromohexane

: 113558-15-9
icariside II

: 7-((6-bromohexyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromene-4-one

Conditions

Conditions	Yield
With potassium carbonate In acetone Reflux; Inert atmosphere;	63%

: 113558-15-9
icariside II

: 540-51-2
2-bromoethanol

: 827320-51-4
5-hydroxy-7-(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromene-4-one

Conditions

Conditions	Yield
With potassium carbonate In acetone for 8h; Reflux;	55%
With potassium carbonate In acetone Reflux; Inert atmosphere;	30%

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Specification

This chemical is called Baohuoside I, and its systematic name is 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl 6-deoxy-α-L-mannopyranoside. With the molecular formula of C₂₇H₃₀O₁₀, its molecular weight is 514.52. The CAS registry number of this chemical is 113558-15-9.

Other characteristics of Baohuoside I can be summarised as followings: (1)ACD/LogP: 4.65; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.57; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 1681.08; (6)ACD/BCF (pH 7.4): 101.99; (7)ACD/KOC (pH 5.5): 6741.99; (8)ACD/KOC (pH 7.4): 409.04; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 100.14 Å²; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 130.58 cm³; (15)Molar Volume: 351.1 cm³; (16)Polarizability: 51.76×10^-24cm³; (17)Surface Tension: 75.7 dyne/cm; (18)Density: 1.46 g/cm³; (19)Flash Point: 253.8 °C; (20)Enthalpy of Vaporization: 116.07 kJ/mol; (21)Boiling Point: 759.4 °C at 760 mmHg; (22)Vapour Pressure: 3.07E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C2C(\O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)=C(/Oc3c(c(O)cc(O)c23)C\C=C(/C)C)c4ccc(OC)cc4
2.InChI: InChI=1/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
3.InChIKey: NGMYNFJANBHLKA-LVKFHIPRBY
4.Std. InChI: InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
5.Std. InChIKey: NGMYNFJANBHLKA-LVKFHIPRSA-N