| Phytochemical Name : Secologanate |
| PCNDIDS0068 |
| Pubchem CID : 439612 |
| Molecular formula: C16H22O10 |
| Canonical SMILES : C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC=O |
Synonymes : Secologanate|22864-93-3|C01957|(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid|AC1L97OQ|CHEBI:9075|SCHEMBL2135809|AKOS040746336|Q27108262|(2S,3R,4S)-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.300 |
| Log Po/w (XLOGP3) : -1.950 |
| Log Po/w (WLOGP) : -1.860 |
| Log Po/w (MLOGP) : -2.190 |
| Log Po/w (SILICOS-IT) : -1.570 |
| Consensus Log Po/w : -1.260 |