| Phytochemical Name : Silybin |
| PCNDIDS0109 |
| Pubchem CID : 3086637 |
| Molecular formula: C25H22O10 |
| Canonical SMILES : COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
Synonymes : Silybin|Silybin (A+B)|(2R,3R)-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one|802918-57-6|Legalon|Silibin|SILYMARIN|CHEMBL9509|Silibinin a-silibinin b mixt.|SCHEMBL14270800|SCHEMBL22398934|HY-N0779A|36804-17-8|CS-0138778|S0508|E80721|(2R,3R)-2,3-Dihydro-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1-benzopyran-4-one|2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxobenzopyran-2-yl)benzodioxine |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.790 |
| Log Po/w (XLOGP3) : 1.900 |
| Log Po/w (WLOGP) : 1.710 |
| Log Po/w (MLOGP) : -0.400 |
| Log Po/w (SILICOS-IT) : 1.920 |
| Consensus Log Po/w : 1.590 |