| Phytochemical Name : Aspalathin |
| PCNDIDA0209 |
| Pubchem CID : 11282394 |
| Molecular formula: C21H24O11 |
| Canonical SMILES : C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O |
Synonymes : Aspalathin|6027-43-6|3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one|(1S)-1,5-anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol|SCHEMBL1933939|CHEBI:79078|DTXSID90726949|NSC791581|NSC-791581|XA166975|Aspalathin, primary pharmaceutical reference standard|1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone|3-(3,4-dihydroxyphenyl)-3'-beta-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone|1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(3-.beta.-D-glucopyranosyl-2,4,6- trihydroxyphenyl)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.180 |
| Log Po/w (XLOGP3) : -0.190 |
| Log Po/w (WLOGP) : -0.780 |
| Log Po/w (MLOGP) : -2.320 |
| Log Po/w (SILICOS-IT) : -0.350 |
| Consensus Log Po/w : -0.490 |