4-GALLOYLCHLOROGENIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H22O13
Molecular Weight	506.413
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=O

InChI

InChIKey=JODSXMBDAMZIDL-HXYPBPKPSA-N

InChI=1S/C23H22O13/c24-12-3-1-10(5-13(12)25)2-4-18(29)35-17-9-23(34,22(32)33)8-16(28)20(17)36-21(31)11-6-14(26)19(30)15(27)7-11/h1-7,16-17,20,24-28,30,34H,8-9H2,(H,32,33)/b4-2+/t16-,17-,20-,23+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H22O13
Molecular Weight	506.413
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 21:56:36 GMT 2025` Edited by `admin` on `Mon Mar 31 21:56:36 GMT 2025`
Record UNII	48W86P70I0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-GALLOYLCHLOROGENIC ACID

Common Name

English

4-O-GALLOYLCHLOROGENIC ACID

Preferred Name

English

BENZOIC ACID, 3,4,5-TRIHYDROXY-, (1R,2R,4S,6R)-4-CARBOXY-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-4,6-DIHYDROXYCYCLOHEXYL ESTER

Common Name

English

BENZOIC ACID, 3,4,5-TRIHYDROXY-, (1R,2R,4S,6R)-4-CARBOXY-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-4,6-DIHYDROXYCYCLOHEXYL ESTER

Systematic Name

English

Code System Code Type Description

CAS

574747-59-4

Created by admin on Mon Mar 31 21:56:37 GMT 2025 , Edited by admin on Mon Mar 31 21:56:37 GMT 2025

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FDA UNII

48W86P70I0

Created by admin on Mon Mar 31 21:56:37 GMT 2025 , Edited by admin on Mon Mar 31 21:56:37 GMT 2025

PRIMARY

PUBCHEM

10929258

Created by admin on Mon Mar 31 21:56:37 GMT 2025 , Edited by admin on Mon Mar 31 21:56:37 GMT 2025

PRIMARY

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Comments:

Compound showed antioxidant activity (IC50 = 23.5 uM) in the DPPH free-radical assay and displayed cytotoxicity in the HCT-116 and SW-480 human colon cancer cell lines with IC50 values of 154 and 134 uM, respectively.