METHYL 4-O-GALLOYLCHLOROGENATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H24O13
Molecular Weight	520.4396
Optical Activity	( - )
Defined Stereocenters	4 / 4
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of METHYL 4-O-GALLOYLCHLOROGENATE

Structure Search

SMILES

COC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C3=CC(O)=C(O)C=C3

InChI

InChIKey=VMLJFBIJZLTOFL-IVBQVISXSA-N

InChI=1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C24H24O13
Molecular Weight	520.4396
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	H8UKK3KS79
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

METHYL 4-O-GALLOYLCHLOROGENATE

Common Name

English

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

Preferred Name

English

(1R,2R,4S,6R)-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-4,6-DIHYDROXY-4-(METHOXYCARBONYL)CYCLOHEXYL 3,4,5-TRIHYDROXYBENZOATE

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

PUBCHEM

10951440

Created by admin on Mon Mar 31 21:56:36 GMT 2025 , Edited by admin on Mon Mar 31 21:56:36 GMT 2025

PRIMARY

CAS

574747-58-3

Created by admin on Mon Mar 31 21:56:36 GMT 2025 , Edited by admin on Mon Mar 31 21:56:36 GMT 2025

PRIMARY

FDA UNII

H8UKK3KS79

Created by admin on Mon Mar 31 21:56:36 GMT 2025 , Edited by admin on Mon Mar 31 21:56:36 GMT 2025

PRIMARY

Related Record Type Details


					O81EBJ1LTK

MANILKARA ZAPOTA FRUIT

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Compound showed the high antioxidant activity (IC50 = 12.9 uM) in the 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assay and displayed cytotoxicity in the HCT-116 and SW-480 human colon cancer cell lines with IC50 values of 190 and 160 uM, respectively.

Amount: