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 Number	158732-55-9
PubChem CID	10079858
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 Formula	C54H84O23
Molecular Weight	1101.2
XLogP	0.7
Topological Polar Surface Area	368
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	15
Heavy Atom Count	77
Formal Charge	0
Complexity	2240

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

CAS: 158732-55-9

CID: 10079858

Formula: C54H84O23

MW: 1101.2

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1101.2
XLogP3	0.7
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	15
Exact Mass	1100.54033892
Monoisotopic Mass	1100.54033892
Topological Polar Surface Area	368 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	2240
Isotope Atom Count	0
Defined Atom Stereocenter Count	26
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-N0554R	Escin IA (Standard)
HY-N0555R	Escin IB (Standard)
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HY-N0135-01	Tanshinone IIA
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MBS575884	Escin
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Escin IIa

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