| Phytochemical Name : Hernandezine |
| PCNDIDH0017 |
| Pubchem CID : 72343 |
| Molecular formula: C39H44N2O7 |
| Canonical SMILES : CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC |
Synonymes : Hernandezine|6681-13-6|(+)-Hernandezine|CHEBI:5677|HPH24MXX7G|(1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene|pentamethoxy(dimethyl)[?]|Thalicsimine|Thaliximine|NSC626650|UNII-HPH24MXX7G|CHEMBL504936|SCHEMBL16254179|DTXSID40216926|C39H44N2O7|HY-N6042|BDBM50201796|AKOS015969728|CCG-208358|MS-30976|CS-0032227|C09461|E80602|SR-05000002295|SR-05000002295-2|Q15410998|Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1.beta.)-|Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1beta)-|(4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,20,21,22,26-PENTAMETHOXY-4,17-DIMETHYL-16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO(2',3':17,18)(1,11)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE|16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-, (4aS,16aS)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 5.800 |
| Log Po/w (XLOGP3) : 6.640 |
| Log Po/w (WLOGP) : 5.760 |
| Log Po/w (MLOGP) : 3.390 |
| Log Po/w (SILICOS-IT) : 6.150 |
| Consensus Log Po/w : 5.550 |