| Phytochemical Name : Grandidentatin |
| PCNDIDG0143 |
| Pubchem CID : 5281776 |
| Molecular formula: C21H28O9 |
| Canonical SMILES : C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O |
Synonymes : Grandidentatin|15732-48-6|CHEBI:5534|C10463|[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate|AC1NQZ25|CHEMBL3327187|DTXSID90415189|ZINC04098733|Q27106796|[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-|[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.530 |
| Log Po/w (XLOGP3) : 0.900 |
| Log Po/w (WLOGP) : -0.030 |
| Log Po/w (MLOGP) : -0.480 |
| Log Po/w (SILICOS-IT) : 0.120 |
| Consensus Log Po/w : 0.610 |