| Phytochemical Name : 3-O-Caffeoylshikimic acid |
| PCNDIDOT0798 |
| Pubchem CID : 10131826 |
| Molecular formula: C16H16O8 |
| Canonical SMILES : C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
Synonymes : 3-O-Caffeoylshikimic acid|3-caffeoylshikimic acid|3-Csa|180981-12-8|trans-3-o-Caffeoylshikimic acid|K891CTV013|UNII-K891CTV013|(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid|1-Cyclohexene-1-carboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (3R,4S,5R)-|1-Cyclohexene-1-carboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-, (3R-(3alpha(E),4alpha,5beta))-|caffeoyl shikimic acid|CHEBI:175268|AKOS040735525|Q27282084|1-CYCLOHEXENE-1-CARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-4,5-DIHYDROXY-, (3R-(3.ALPHA.(E),4.ALPHA.,5.BETA.))-|1178525-55-7 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.260 |
| Log Po/w (XLOGP3) : 0.230 |
| Log Po/w (WLOGP) : 0.050 |
| Log Po/w (MLOGP) : -0.350 |
| Log Po/w (SILICOS-IT) : -0.140 |
| Consensus Log Po/w : 0.210 |