| Phytochemical Name : Methyl chlorogenate |
| PCNDIDM0097 |
| Pubchem CID : 6476139 |
| Molecular formula: C17H20O9 |
| Canonical SMILES : COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
Synonymes : Methyl chlorogenate|3-O-Caffeoylquinic acid methyl ester|123483-19-2|Methyl 5-o-caffeoylquinate|Chlorogenic acid methyl ester|Chlorogenic acid, methyl ester|UNII-E6GC3KV7JK|E6GC3KV7JK|Chlorogenic methyl ester|CHEMBL416955|Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-|Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-|methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate|Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S-(1alpha,3beta,4alpha,5alpha))-|29708-87-0|methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate|Methyl Chlorogenic Acid|MZNIJRAPCCELQX-AWOKGZDASA-|CHEBI:145094|DTXSID501289036|HY-N4168|BDBM50343049|NSC741645|AKOS037514511|AKOS040763658|NSC-741645|CS-0032297|E80658|Q27276938|(1S)-1,3beta,4beta-Trihydroxy-5alpha-[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]cyclohexane-1alpha-carboxylic acid methyl ester|(1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester|CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, METHYL ESTER, (1S-(1.ALPHA.,3.BETA.,4.ALPHA.,5.ALPHA.))-|Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)- |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 0.870 |
| Log Po/w (XLOGP3) : -0.100 |
| Log Po/w (WLOGP) : -0.670 |
| Log Po/w (MLOGP) : -0.810 |
| Log Po/w (SILICOS-IT) : -0.070 |
| Consensus Log Po/w : -0.150 |