UCSF

ZINC02138728

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 25 No

Popular Name: CHLOROGENIC ACID CHLOROGENIC ACID

Find On: PubMed — Wikipedia — Google

CAS Numbers: 327-97-9 , CAS# 327-97-9 , [327-97-9] , [6001-76-9]

Other Names:

"Chlorogenic acid, 98%"

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid; 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate; 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate); 3-(3,

3-(3,4-Dihydroxycinnamoyl)quinate;3-(3,4-Dihydroxycinnamoyl)quinic acid;3-Caffeoylquinate;3-Caffeoylquinic acid;3-O-Caffeoylquinic acid;3-trans-Caffeoylquinic acid;Chlorogenate;Chlorogenic acid;Heriguard;Hlorogenate;Hlorogenic acid

3-(3,4-DIHYDROXYCINNAMOYL)QUINIC ACID

3-(3,4-Dihydroxycinnamoyl)quinic acid; 3-Caffeoylquinic acid; 3-O-Caffeoylquinic acid; 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid

3-(3,4-Dihydroxycinnamoyl)quinic acid; 3-Caffeoylquinic acid; 3-O-Caffeoylquinic acid; 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid; CCRIS 1400; Chlorogenic acid; Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy

3-O-Caffeoyl-D-quinic acid

327-97-9; Chlorogenic acid; Prestwick_112

BRD-K47114202-001-06-2

C00852; Caffeoyl quinic acid; Chlorogenate; Chlorogenic acid; trans-5-O-Caffeoyl-D-quinate

CGA

CHA

CHEBI:13972; CHEBI:23145; CHEBI:3625

CHEBI:23144

chlorogenate

chlorogenate; chlorogenate anion

Chlorogenic acid [327-97-9]; (3-Caffeolyquinic acid)

Chlorogenic acid hemihydrate

Chlorogenic Acid Hydrate

Chlorogenic acid, 98%, predominantly trans, from coffee seeds

Chlorogenic acid, 99%, predominantly trans, from coffee seeds

CHLOROGENIC ACID; [327-97-9]

DNC000424

MFCD00003862

MFCD02179353

N/A

NA

NSC-407296

QA-8481

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.45 -1.23 -55.09 5 9 -1 168 353.303 5 ↓

Vendor Notes

Note Type Comments Provided By
SOLUBILITY . Indofine Natural Products
Mp [°C] 205 - 209 Acros Organics
M.P 208-209 C Indofine Natural Products
M.P 210 °C Indofine Natural Products
MP 210°(dec.) Oakwood Chemical
Purity 95% Fluorochem
Therapy antioxidant, free radical scavenger SMDC MicroSource
Patent Database Links EP1559421; EP1570845; EP1621194; EP1666051; EP1757324; EP1806123; EP1810671; EP1849779; EP1854461; EP1854780; EP1911358; EP1932516; EP1985191; US2002058704; US2003149097; US2003211184; US2004213881; US2004224906; US2006073223; US2006240077; US2007178176 ChEBI
UniProt Database Links FOMT2_WHEAT; TSM1_ARATH ChEBI
APPEARANCE Merck Index 12,2194 Indofine Natural Products
Target Others Selleck Chemicals
SOLUBILITY RTECS# GU8480000; From coffee seeds Indofine Natural Products
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 200 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 200 0.38 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )