LICORICESAPONIN E2

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C42H60O16
Molecular Weight	820.9162
Optical Activity	UNSPECIFIED
Defined Stereocenters	20 / 20
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@]12C[C@@H](OC1=O)[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(O)=O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3C2

InChI

InChIKey=ACCYCJOHUMRMMV-NHJGESHHSA-N

InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C42H60O16
Molecular Weight	820.9162
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	20 / 20
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:11:14 GMT 2025` Edited by `admin` on `Mon Mar 31 22:11:14 GMT 2025`
Record UNII	BP0AR0WUZQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

LICORICE-SAPONIN E2

Preferred Name

English

LICORICESAPONIN E2

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.,22.BETA.)-22,29-EPOXY-11,29-DIOXOOLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-

Systematic Name

English

Code System Code Type Description

PUBCHEM

86278258

Created by admin on Mon Mar 31 22:11:14 GMT 2025 , Edited by admin on Mon Mar 31 22:11:14 GMT 2025

PRIMARY

FDA UNII

BP0AR0WUZQ

Created by admin on Mon Mar 31 22:11:14 GMT 2025 , Edited by admin on Mon Mar 31 22:11:14 GMT 2025

PRIMARY

CAS

119417-96-8

Created by admin on Mon Mar 31 22:11:14 GMT 2025 , Edited by admin on Mon Mar 31 22:11:14 GMT 2025

PRIMARY

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Comments:

Anti-HIV (IC50 in uM) activity of compound was shown to be 87.1 uM. The compound did not show significant cytotoxicity against uninfected MDCK cells at 100 uM, but showed inhibitory activity against the H1N1 virus at 100 uM. The compound was also evaluated for anti-HIV activity.