| Phytochemical Name : Chlorogenic Acid |
| PCNDIDC0113 |
| Pubchem CID : 1794427 |
| Molecular formula: C16H18O9 |
| Canonical SMILES : C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
Synonymes : CHLOROGENIC ACID|327-97-9|3-O-Caffeoylquinic acid|Heriguard|Chlorogenate|3-(3,4-Dihydroxycinnamoyl)quinic acid|3-Caffeoylquinic acid|Hlorogenic acid|trans-Chlorogenic acid|CP chlorogenic acid|Caffeoyl quinic acid|Chlorogenicacid|NSC-407296|5-CQA|(+)-Chlorogenic acid|trans-5-O-Caffeoylquinic acid|5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid|CCRIS 1400|Chlorogenic acid [MI]|Caffetannic acid|trans-Caffeic acid 5-o-D-quinate|EINECS 206-325-6|Chlorogenic acid [WHO-DD]|UNII-318ADP12RI|NSC 70861|NSC-70861|NSC 407296|318ADP12RI|202650-88-2|CHEBI:16112|(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid|CHEMBL284616|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|1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)|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)-|Chlorogenic acid (constituent of st. john's wort) [DSC]|MFCD00003862|3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid|(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-(1alpha,3beta,4alpha,5alpha))-|Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-|caffeoylquinic acid|3-O-caffeoyl-D-quinic acid|1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate|3-Caffeoylquinate|5-Caffeoylquinic acid|Acid, Chlorogenic|3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid|5-caffeoyl quinic 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|[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)-|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|3-trans-Caffeoylquinic acid|Hlorogenate|Helianthic acid|Igasuric acid|NSC70861|Chlorogenic-acid|NSC407296|Acide Chlorogenic|Caffeylquinic acid|(1S-(1alpha,3beta,4alpha,5alpha))3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid|3-(3,4-Dihydroxycinnamoyl)quinate|CAS-327-97-9|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|Prestwick_112|(E)-chlorogenic acid|Chlorogenic acid (8CI)|Prestwick2_000427|Prestwick3_000427|Spectrum5_000733|bmse000387|D02HCQ|Quinic acid, 5-caffeoyl-|SCHEMBL19466|BSPBio_000414|BSPBio_003353|SPECTRUM210800|MLS002153805|BIDD:ER0453|BPBio1_000456|Quinic acid, 3-caffeoyl-, E-|ACon1_000581|CHEBI:95271|GTPL12477|CHLOROGENIC ACID [USP-RS]|BDBM513080|DTXSID101318952|HMS1569E16|HMS1923C11|HMS2096E16|HMS2235F03|HMS3649E06|HY-N0055|Tox21_202495|BDBM50327036|CCG-38471|s2280|AKOS015955866|AC-6032|Chlorogenic acid, >=95% (titration)|CS-3766|DB12029|LS-1202|SDCCGMLS-0066467.P001|NCGC00168941-01|NCGC00168941-02|NCGC00168941-03|NCGC00260044-01|(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid|(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|Chlorogenic acid 10 microg/mL in Acetonitrile|C00852|F16266|Chlorogenic acid (constituent of st. john's wort)|Q421964|SR-01000841185|SR-01000946600|D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43|SR-01000841185-4|SR-01000946600-1|BRD-K47114202-001-06-2|32CF6D13-8F08-485F-B79E-F8A6AC318E07|Chlorogenic acid, primary pharmaceutical reference standard|Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard|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|(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)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid|(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid|(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|Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)|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.))-|Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)- |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 0.960 |
| Log Po/w (XLOGP3) : -0.420 |
| Log Po/w (WLOGP) : -0.750 |
| Log Po/w (MLOGP) : -1.050 |
| Log Po/w (SILICOS-IT) : -0.610 |
| Consensus Log Po/w : -0.380 |

