ISOCHLOROGENIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H18O9
Molecular Weight	354.3087
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=C(O)C(O)=C2)[C@H]1O)C(O)=O

InChI

InChIKey=CWVRJTMFETXNAD-BMNNCGMMSA-N

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C16H18O9
Molecular Weight	354.3087
Charge	0
Count

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

Description
Sources: https://www.chemicalbook.com/ChemicalProductProperty_EN_CB0910286.htm |
Curator's Comment: Isochlorogenic acid is distinct from the series of related compounds know as "isochlorogenic acid A/B/C"

Isochlorogenic acid is an epimer of chlorogenic acid.

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2596

PubMed

Title	Date	PubMed
Anti-Aspergillus activity of green coffee 5-O-caffeoyl quinic acid and its alkyl esters.	2013-02-28	23684728

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Mon Mar 31 19:58:04 GMT 2025` Edited by `admin` on `Mon Mar 31 19:58:04 GMT 2025`
Record UNII	178AQM8R56
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOCHLOROGENIC ACID

Common Name

English

NSC-407297

Preferred Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-

Systematic Name

English

ISOCHLOROGENIC ACID, TRANS-

Common Name

English

(1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-

Systematic Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-

Systematic Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID101315427