| Phytochemical Name : Tremulacin |
| PCNDIDT0088 |
| Pubchem CID : 442544 |
| Molecular formula: C27H28O11 |
| Canonical SMILES : C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O |
Synonymes : Tremulacin|29836-40-6|MLS001424184|CHEBI:9657|[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate|AC1L9D1T|Tremulacin(8CI)|SureCN1055476|CHEMBL462996|MEGxp0_001328|SCHEMBL1055476|ACon1_001370|DTXSID10952263|HMS2052M17|HMS2232H17|C27H28O11|CCG-101133|NC00383|NCGC00180579-01|SMR000469223|C09973|AB00698351-05|BRD-A61856038-001-01-2|Q27108460|{2-[(2-O-Benzoylhexopyranosyl)oxy]phenyl}methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate|(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-((1-hydroxy-6-oxocyclohex-2-enecarbonyloxy)methyl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl benzoate|[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate|beta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.930 |
| Log Po/w (XLOGP3) : 1.690 |
| Log Po/w (WLOGP) : 0.270 |
| Log Po/w (MLOGP) : -0.060 |
| Log Po/w (SILICOS-IT) : 1.150 |
| Consensus Log Po/w : 1.390 |