| Phytochemical Name : Celacinnine |
| PCNDIDC0088 |
| Pubchem CID : 6452921 |
| Molecular formula: C25H31N3O2 |
| Canonical SMILES : C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C=CC3=CC=CC=C3 |
Synonymes : Celacinnine|53938-05-9|(2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one|(-)-celacinnine|C25H31N3O2|1,5,9-Triazacyclotridecan-4-one, 9-(1-oxo-3-phenyl-2-propenyl)-2-phenyl-, (S-(E))-|(S)-(-)-celacinnine|CHEBI:132186|Q27225464|(2S)-2-phenyl-9-[(2E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.490 |
| Log Po/w (XLOGP3) : 3.000 |
| Log Po/w (WLOGP) : 1.970 |
| Log Po/w (MLOGP) : 2.560 |
| Log Po/w (SILICOS-IT) : 3.560 |
| Consensus Log Po/w : 2.920 |