| Phytochemical Name : Escin |
| PCNDIDE0063 |
| Pubchem CID : 16211024 |
| Molecular formula: C55H86O24 |
| Canonical SMILES : CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C |
Synonymes : Escin|beta-Escin|Aescin|6805-41-0|AESCINE|11072-93-8|beta-Aescin|MLS002695979|SMR000127404|Flogencyl|(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid|beta-Aescusan|beta-Reparil|MFCD00076054|b-escin|C54H84O23|C54-H84-O23|Beta-Aescin, tech.|Sodium Aescinate,(S)|Aescin, 98%|Escin, >=95%, powder|Beta-Aescin, technical grade|CHEMBL1875956|BDBM80094|cid_16211024|AKOS015894943|AS-15594|MLS-0442920.0001 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.010 |
| Log Po/w (XLOGP3) : 0.670 |
| Log Po/w (WLOGP) : -1.320 |
| Log Po/w (MLOGP) : -3.240 |
| Log Po/w (SILICOS-IT) : -1.540 |
| Consensus Log Po/w : -0.280 |