| Phytochemical Name : Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))- |
| PCNDIDB0023 |
| Pubchem CID : 11616712 |
| Molecular formula: C17H21NO5 |
| Canonical SMILES : CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O |
Synonymes : anisodine|52646-92-1|UNII-Z75256J75J|Z75256J75J|[(1S,2S,4R,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate|Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-|DATURAMINE|ANISODINE [WHO-DD]|CHEMBL5095784|.ALPHA.-HYDROXYSCOPOLAMINE|DTXSID20967080|LS-28829|6.BETA.,7.BETA.-EPOXY-1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL (-)-2,3-DIHYDROXY-2-PHENYLPROPIONATE|BENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-(HYDROXYMETHYL)-, 9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.330 |
| Log Po/w (XLOGP3) : 0.550 |
| Log Po/w (WLOGP) : -0.470 |
| Log Po/w (MLOGP) : 0.380 |
| Log Po/w (SILICOS-IT) : 0.730 |
| Consensus Log Po/w : 0.700 |