| Phytochemical Name : Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)- |
| PCNDIDS0145 |
| Pubchem CID : 609998 |
| Molecular formula: C21H23NO5 |
| Canonical SMILES : CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC |
Synonymes : Fumaricine|Fumaricin|Compound NP-014207|ACon1_001324|24181-77-9|AKOS040738892|BRD-A87196087-001-01-3|Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.270 |
| Log Po/w (XLOGP3) : 2.280 |
| Log Po/w (WLOGP) : 1.590 |
| Log Po/w (MLOGP) : 1.790 |
| Log Po/w (SILICOS-IT) : 3.100 |
| Consensus Log Po/w : 2.410 |