| Phytochemical Name : Thalsimine |
| PCNDIDT0046 |
| Pubchem CID : 362568 |
| Molecular formula: C38H40N2O7 |
| Canonical SMILES : CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 |
Synonymes : Thalsimine|Thalcimine|NSC626651|5525-36-0|AC1L7KX8|AC1Q58EX|5,6,6',7,12-Pentamethoxy-2-methyl-1',2'-didehydroberbaman|CHEBI:9515|DTXSID70970584|NSC-626651|C09661|Q27108422|(14S)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 5.070 |
| Log Po/w (XLOGP3) : 6.090 |
| Log Po/w (WLOGP) : 5.900 |
| Log Po/w (MLOGP) : 3.150 |
| Log Po/w (SILICOS-IT) : 7.250 |
| Consensus Log Po/w : 5.490 |