| Phytochemical Name : Stachyurin |
| PCNDIDS0151 |
| Pubchem CID : 157395 |
| Molecular formula: C41H28O26 |
| Canonical SMILES : C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
Synonymes : Casuarinin|Stachyurin|S45A8T6Q4C|79786-01-9|81739-27-7|Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-|C41-H28-O26|UNII-S45A8T6Q4C|SCHEMBL24436455|[[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate|Q5050938|[10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate|NEOVESCALIN, 11-DE(6-CARBOXY-2,3,4-TRIHYDROXYPHENYL)-, CYCLIC 16,18-(4,4,5,5,6,6-HEXAHYDROXY(1,1-BIPHENYL)-2,2-DICARBOXYLATE) 17-(3,4,5-TRIHYDROXYBENZOATE), (15.BETA.)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 0.290 |
| Log Po/w (XLOGP3) : 1.240 |
| Log Po/w (WLOGP) : 1.010 |
| Log Po/w (MLOGP) : -3.230 |
| Log Po/w (SILICOS-IT) : -1.780 |
| Consensus Log Po/w : -0.490 |