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Esculentoside A
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Name

Esculentoside A

 EINECS N/A
CAS No. 65497-07-6 Density 1.42 g/cm3/sup>
PSA 262.36000 LogP 0.61740
Solubility N/A Melting Point N/A
Formula C42H66 O16 Boiling Point 936.7 ºC
Molecular Weight 826.976 Flash Point 275.3 ºC
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 65497-07-6 (Esculentoside A) Hazard Symbols N/A
Synonyms

3-O-(4-O-b-D-Glucopyranosyl-b-D-xylopyranosyl)phytolaccagenin;Esculentoside A; Phytolaccagenin, 3-(4-O-b-D-glucopyranosyl-b-D-xylopyranoside); Phytolaccasaponin E;Phytolaccoside E

 

Esculentoside A Chemical Properties

Molecule structure of Esculentoside A (CAS NO.65497-07-6):

IUPAC Name: 10-[4,5-Dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight: 826.96384 [g/mol]
Molecular Formula: C42H66O16 
Index of Refraction: 1.619
Molar Refractivity: 204.41 cm3
Molar Volume: 582.2 cm3
Polarizability: 81.03×10-24 cm3
Surface Tension: 73.4 dyne/cm
Density: 1.42 g/cm3
Flash Point: 275.3 °C
Enthalpy of Vaporization: 154.61 kJ/mol
Boiling Point: 936.7 °C at 760 mmHg
XLogP3-AA: 0.8
H-Bond Donor: 9
H-Bond Acceptor: 16
Rotatable Bond Count: 9
Exact Mass: 826.435086
MonoIsotopic Mass: 826.435086
Topological Polar Surface Area: 262
Heavy Atom Count: 58
Complexity: 1610
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
InChI: InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)
InChIKey: YRHWKFMGEDDGIJ-UHFFFAOYSA-N
Product Categories of Esculentoside A (CAS NO.65497-07-6): Saponins

Esculentoside A Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 486mg/kg (486mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER		 Shoyakugaku Zasshi. Journal of Pharmacognosy. Vol. 33, Pg. 111, 1979.
mouse LD50 intravenous 23600ug/kg (23.6mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Saengyak Hakhoechi. Journal of the Society of Pharmacognosy. Vol. 10, Pg. 73, 1979.
mouse LD50 oral 1200mg/kg (1200mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER		 Shoyakugaku Zasshi. Journal of Pharmacognosy. Vol. 33, Pg. 111, 1979.
rat LD50 intravenous 42300ug/kg (42.3mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Saengyak Hakhoechi. Journal of the Society of Pharmacognosy. Vol. 10, Pg. 73, 1979.

 

Esculentoside A Specification

 Esculentoside A (CAS NO.65497-07-6) is also named as Phytolaccasaponin E ; Phytolaccoside E ; Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)- ; Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)- ; 4-O-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside ; (2b,3b,4a,20b)-3-((4-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxyolean-12-ene-28,29-dioic acid 29-methyl ester .

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