| Phytochemical Name : CID 115063 |
| PCNDIDC0138 |
| Pubchem CID : 115063 |
| Molecular formula: C41H28O27 |
| Canonical SMILES : C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
Synonymes : Geraniin|60976-49-0|(1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl) 3,4,5-trihydroxybenzoate|[(1R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate|SCHEMBL13242673|DTXSID101030289|HY-N0472|s9396|CCG-270591|NSC 359346|beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), cyclic 2-2:4-1-ester with 2-(2-carboxy-4,5,6-trioxo-2-cyclohexen-1-yl)-3,4,5-trihydroxybenzoic acid|CS-0008997|beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : -0.340 |
| Log Po/w (XLOGP3) : -0.590 |
| Log Po/w (WLOGP) : -1.100 |
| Log Po/w (MLOGP) : -3.450 |
| Log Po/w (SILICOS-IT) : -3.010 |
| Consensus Log Po/w : -1.700 |