| Phytochemical Name : Pedunculagin |
| PCNDIDP0036 |
| Pubchem CID : 442688 |
| Molecular formula: C34H24O22 |
| Canonical SMILES : C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
Synonymes : Pedunculagin|CHEBI:7948|CHEMBL506204|7045-42-3|C10236|D0Z2TG|DTXSID20990656|BDBM50242262|Q7160092|(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.100 |
| Log Po/w (XLOGP3) : 0.940 |
| Log Po/w (WLOGP) : 0.670 |
| Log Po/w (MLOGP) : -2.600 |
| Log Po/w (SILICOS-IT) : -2.100 |
| Consensus Log Po/w : -0.400 |