| Phytochemical Name : Yuanhuacine |
| PCNDIDY0012 |
| Pubchem CID : 5358691 |
| Molecular formula: C37H44O10 |
| Canonical SMILES : CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO |
Synonymes : Yuanhuacine|60195-70-2|Odoracin|Gnidilatidin|NSC-261422|CHEMBL504425|DTXSID501318211|HY-N7225|AKOS040751945|MS-30951|CS-0106447|[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate|[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.700 |
| Log Po/w (XLOGP3) : 4.820 |
| Log Po/w (WLOGP) : 3.700 |
| Log Po/w (MLOGP) : 1.970 |
| Log Po/w (SILICOS-IT) : 5.170 |
| Consensus Log Po/w : 4.070 |