| Phytochemical Name : Elatine |
| PCNDIDE0011 |
| Pubchem CID : 441730 |
| Molecular formula: C38H50N2O10 |
| Canonical SMILES : CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C |
Synonymes : Elatine|Elatin|Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-|26000-16-8|20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-|20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate|C38-H50-N2-O10|CHEBI:4768|C08681|Q4530735|[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 5.270 |
| Log Po/w (XLOGP3) : 1.950 |
| Log Po/w (WLOGP) : 2.290 |
| Log Po/w (MLOGP) : 1.530 |
| Log Po/w (SILICOS-IT) : 2.920 |
| Consensus Log Po/w : 2.790 |