| Phytochemical Name : Sitoindoside IX |
| PCNDIDS0118 |
| Pubchem CID : 189586 |
| Molecular formula: C34H48O11 |
| Canonical SMILES : CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)COC7C(C(C(C(O7)CO)O)O)O |
Synonymes : Sitoindoside IX|118853-45-5|CHEBI:69119|(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one|CHEMBL1934467|DTXSID60922794|27-O-beta-D-glucopyranosylwithaferin A|Q27137460|4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl hexopyranoside|(4beta,5beta,6beta,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranoside|Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-27-(beta-D-glucopyranosyloxy)-4,22-dihydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.840 |
| Log Po/w (XLOGP3) : 1.680 |
| Log Po/w (WLOGP) : 1.180 |
| Log Po/w (MLOGP) : 0.400 |
| Log Po/w (SILICOS-IT) : 1.840 |
| Consensus Log Po/w : 1.790 |