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Baohuoside I
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Name

Baohuoside I

 EINECS N/A
CAS No. 113558-15-9 Density 1.46 g/cm3
PSA 159.05000 LogP 2.59480
Solubility N/A Melting Point 202-203 °C
Formula C27H30O10 Boiling Point 759.4 °C at 760 mmHg
Molecular Weight 514.529 Flash Point 253.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 113558-15-9 (Baohuoside I) Hazard Symbols N/A
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;

Article Data 17

Baohuoside I Synthetic route

489-32-7

icariin

113558-15-9

icariside II

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

icariin

113558-15-9

icariside II

Conditions
ConditionsYield
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
ConditionsYield
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;
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
ConditionsYield
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.

icariin

113558-15-9

icariside II

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

Baohuoside I 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

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