| 2D Structure | |
| CID | 1794427 |
| Target | AKR1B1 , AKR1B10 , AMY2 , GFER , HDAC1 , HDAC10 , HDAC2 , HDAC5 , HDAC6 , HDAC7 , ITGA4 , LPO , PTPN1 |
| IUPAC Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| InChI | 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 |
| InChI Key | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Canonical SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| Isomeric SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| Molecular Formula | C16H18O9 |
| Molecular Weight | 354.31 |
| synonyms | ['CHLOROGENIC ACID', '327-97-9', '3-O-Caffeoylquinic acid', 'Heriguard', '3-Caffeoylquinic acid', '3-(3,4-Dihydroxycinnamoyl)quinic acid', 'Hlorogenic acid', 'trans-Chlorogenic acid', 'CP chlorogenic acid', 'Caffeoyl quinic acid', '5-CQA', '(+)-Chlorogenic acid', 'NSC-407296', 'CCRIS 1400', '202650-88-2', 'EINECS 206-325-6', 'UNII-318ADP12RI', 'NSC 70861', 'NSC-70861', 'NSC 407296', '318ADP12RI', 'CHEBI:16112', 'trans-5-O-Caffeoylquinic acid', 'DTXCID604786', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-', 'DTXSID3024786', 'Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1alpha,3beta,4alpha,5alpha))-', 'Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', 'CHLOROGENIC ACID (USP-RS)', 'CHLOROGENIC ACID [USP-RS]', 'Acid, Chlorogenic', '[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', 'Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-', '3 Caffeoylquinic Acid', 'Acid, 3-Caffeoylquinic', 'Chlorogenic acid,', '(1S-(1alpha,3beta,4alpha,5alpha))3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', 'edit(1S,3R,4R,5R)-3-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'Chlorogenic Acid1510', "Chlorogenic acid (constituent of st. john's wort)", '206-325-6', 'Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)', 'Chlorogenate', 'Chlorogenicacid', 'Chlorogenic acid [MI]', '5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid', 'trans-Caffeic acid 5-o-D-quinate', 'Chlorogenic acid [WHO-DD]', 'MFCD00003862', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'CHEMBL284616', '1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)', '(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)-', "Chlorogenic acid (constituent of st. john's wort) [DSC]", '3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid', '(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'Chlorogenic acid hemihydrate', '3-O-caffeoyl-D-quinic acid', '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate', '3-Caffeoylquinate', '3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', '[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', 'cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', '5-O-Caffeoylquinic acid', '3-trans-Caffeoylquinic acid', 'Hlorogenate', 'NSC70861', 'Chlorogenic-acid', 'NSC407296', '3-(3,4-Dihydroxycinnamoyl)quinate', 'CAS-327-97-9', 'Prestwick_112', '(E)-chlorogenic acid', '5-caffeoyl quinic acid', 'Chlorogenic acid, Chiral', 'Chlorogenic acid (8CI)', 'Prestwick2_000427', 'Prestwick3_000427', 'Spectrum5_000733', 'bmse000387', 'Quinic acid, 5-caffeoyl-', 'Chlorogenic acid (Standard)', 'SCHEMBL19466', 'BSPBio_000414', 'BSPBio_003353', 'SPECTRUM210800', 'MLS002153805', 'BIDD:ER0453', 'BPBio1_000456', 'Quinic acid, 3-caffeoyl-, E-', 'ACon1_000581', 'CHEBI:95271', 'GTPL12477', 'HY-N0055R', 'BDBM513080', 'DTXSID101318952', 'HMS1569E16', 'HMS1923C11', 'HMS2096E16', 'HMS2235F03', 'HMS3649E06', 'ALBB-030169', 'HY-N0055', 'MSK40089', 'Tox21_202495', 'BDBM50327036', 'CCG-38471', 's2280', 'AKOS015955866', 'AC-6032', 'Chlorogenic acid, >=95% (titration)', 'CS-3766', 'DB12029', 'FC08630', 'SDCCGMLS-0066467.P001', 'NCGC00168941-01', 'NCGC00168941-02', 'NCGC00168941-03', 'NCGC00168941-05', 'NCGC00260044-01', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid', 'AS-12284', 'SMR000857273', 'Chlorogenic acid 1000 microg/mL in Acetone', 'NS00015066', 'Chlorogenic acid 10 microg/mL in Acetonitrile', 'C00852', 'F16266', 'AP-163/40806917', 'Q421964', 'SR-01000841185', 'SR-01000946600', 'D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43', 'SR-01000841185-4', 'SR-01000946600-1', 'BRD-K47114202-001-06-2', 'BRD-K47114202-001-14-6', '32CF6D13-8F08-485F-B79E-F8A6AC318E07', 'Chlorogenic acid, primary pharmaceutical reference standard', 'Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard', '1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)', 'Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard', '3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid', "cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-", '(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylicacid', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', '(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', 'CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1-.ALPHA.,3-.BETA.,4-.ALPHA.,5-.ALPHA.))-'] |
From Pubchem