Escin Ia

Category	HIV Protease
CAS	123748-68-5
Description	Escin Ia is a triterpenoid saponin isolated from A. chinensis. It was shown to inhibit HIV-1 protease with IC50 value of 35 μM.

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Product Information

Synonyms	Aescin A; alpha-Escin
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Molecular Weight	1131.3
Molecular Formula	C55H86O24
Canonical SMILES	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
InChI	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
InChIKey	AXNVHPCVMSNXNP-IVKVKCDBSA-N
Boiling Point	1140.6±65.0 °C at 760 mmHg
Flash Point	311.8±27.8 °C
Purity	>98%
Density	1.46
Solubility	In Vitro: DMSO : 100 mg/mL(88.40 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution
Appearance	Powder
Storage	4°C, protect from light * In solvent : -80°C, 6 months -20°C, 1 month (protect from light)
Complexity	2300
Exact Mass	1130.55090361
Index Of Refraction	1.628
PSA	388.04000
Target	HIV Protease
Vapor Pressure	0.0±0.6 mmHg at 25°C
XLogP3-AA	0.7