| Phytochemical Name : 3,4-Dicaffeoylquinic acid |
| PCNDIDOT0709 |
| Pubchem CID : 5281780 |
| Molecular formula: C25H24O12 |
| Canonical SMILES : C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O |
Synonymes : 3,4-Dicaffeoylquinic acid|Isochlorogenic acid b|14534-61-3|4,5-Dicqa|4,5-Dicaffeoylquinic acid|(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid|3,4-Di-O-Caffeoylquinic acid|45777W94HK|CHEBI:5995|CHEMBL249448|UNII-45777W94HK|89886-31-7|Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-|Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-|3,4-dicaffeoyl quinic acid|102851-07-0|IsochlorogenicacidB|Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1R,3S,4S,5S)-rel-|Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-|Isochlorogenic-acid-B|3,4-dicaffeoylquinate|Rel-3,4-Dicaffeoylquinic Acid|4,5-Di-O-caffeoylquinic acid?|Quinic acid 3,4-di-O-caffeate|SCHEMBL12246115|ACon1_002212|GTPL12549|HY-N0057|BDBM50362838|MFCD22375481|s9274|AKOS026673963|CCG-269822|CS-3769|NCGC00179718-01|AS-74985|LS-185309|Q-100168|Q27106970|3,4-Di-O-caffeoylquinic acid, >=90% (LC/MS-ELSD)|(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid|(1S,3R,4R,5R)-3,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid|(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.250 |
| Log Po/w (XLOGP3) : 1.520 |
| Log Po/w (WLOGP) : 0.810 |
| Log Po/w (MLOGP) : -0.350 |
| Log Po/w (SILICOS-IT) : 0.690 |
| Consensus Log Po/w : 0.780 |

