| Phytochemical Name : Isobutyrylshikonin |
| PCNDIDI0053 |
| Pubchem CID : 479500 |
| Molecular formula: C20H22O6 |
| Canonical SMILES : CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
Synonymes : Isobutyrylshikonin|Isobutylshikonin|52438-12-7|[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate|SCHEMBL3298557|DTXSID901316067|CCA43812|MFCD00144512|AC-35024|MS-25632|FT-0770577|C17414|Q27155026 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.430 |
| Log Po/w (XLOGP3) : 4.580 |
| Log Po/w (WLOGP) : 3.330 |
| Log Po/w (MLOGP) : 1.280 |
| Log Po/w (SILICOS-IT) : 3.630 |
| Consensus Log Po/w : 3.250 |