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Escin IIa

CAT: 0804-HY-107248-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107248-01Size:5 mg
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Description
Escin IIa, isolated from horse chestnut, the seeds of Aesculus hippocastanum L., has positive effects on acute inflammation in animals. Escin IIa has gastroprotections on ethanol-induced gastric mucosal lesions in rats[1][2].
CAS Number
158732-55-9
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/escin-iia.html
Solubility
10 mM in DMSO
Smiles
OC[C@@]([C@H]([C@@H]1OC(/C(C)=C/C)=O)OC(C)=O)([C@@H](C[C@]23C)O)[C@](CC1(C)C)([H])C2=CC[C@@]4([H])[C@]3(CC[C@]([C@](C)5CO)([H])[C@@]4(CC[C@@H]5O[C@H](O[C@@H]6C(O)=O)[C@@H]([C@H]([C@@H]6O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]([C@H]7O)CO)O)O[C@H](OC[C@H]8O)[C@@H]([C@H]8O)O)C)C
Molecular Formula
C54H84O23
Molecular Weight
1101.23
References & Citations
[1]Matsuda H, et al. Effects of escins Ia, Ib, IIa, and IIb from horse chestnut, the seeds of Aesculus hippocastanum L., on acute inflammation in animals. Biol Pharm Bull. 1997;20 (10) :1092-1095.|[2]Matsuda H, et al. Gastroprotections of escins Ia, Ib, IIa, and IIb on ethanol-induced gastric mucosal lesions in rats. Eur J Pharmacol. 1999;373 (1) :63-70.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Escin IIa

Escin IIa has been reported in Aesculus hippocastanum with data available.

CAS Number158732-55-9
PubChem CID10079858
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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC54H84O23
Molecular Weight1101.2
XLogP0.7
Topological Polar Surface Area368
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count15
Heavy Atom Count77
Formal Charge0
Complexity2240
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
InChI
InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1
InChIKey
MLLNRQWNTKNRGQ-XRANQTOGSA-N
Chemical Structure
2D Structure
2D structure of Escin IIa
CAS: 158732-55-9
CID: 10079858
Formula: C54H84O23
MW: 1101.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1101.2
XLogP30.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count15
Exact Mass1100.54033892
Monoisotopic Mass1100.54033892
Topological Polar Surface Area368 Ų
Heavy Atom Count77
Formal Charge0
Complexity2240
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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