| Phytochemical Name : escin Ib |
| PCNDIDE0064 |
| Pubchem CID : 6476031 |
| 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 Ib|Aescin|26339-90-2|Aescin IB|beta-Escin|EscinI B|Aescin B|.beta.-Escin|QYK0D6H79O|Flogencyl|Escin|beta-Aescin|CHEBI:2500|UNII-QYK0D6H79O|beta-Aescusan|beta-Reparil|EINECS 247-619-4|NSC-758653|C55H86O24|beta-D-Glucopyranosiduronic acid, (3beta,16alpha,21beta(Z),22alpha)-22-(acetyloxy)-16,24,28-trihydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl O-beta-D-glucopyranosyl-(1.2)-O-(beta-D-glucopyranosyl-(1.4))-|11072-93-8|6805-41-0|AESCIN IB(SH)|beta Aescin|escine Ib|C54H84O23|escin-Ib|EscinIB|C54-H84-O23|C55-H86-O24|Aescine (DCF)|Reparil (TN)|ESCIN beta-ESCIN|.BETA.-AESCIN|D07QQD|.BETA.-ESCIN [MI]|CHEMBL505939|SCHEMBL23883543|DTXSID601026279|ESCIN .BETA.-ESCIN [MI]|beta-d-Glucopyranosiduronic acid, [3beta,16alpha,21beta(Z),22alpha]-22-(acetyloxy)-16,24,28-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl O-beta-d-glucopyranosyl-(12)-O-[beta-d-glucopyranosyl-(14)]-|HY-N0555|BDBM50466108|CS-0009082|C08921|D07912|ESCIN IB (CONSTITUENT OF HORSE CHESTNUT)|Q27895506|ESCIN IB (CONSTITUENT OF HORSE CHESTNUT) [DSC]|.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-22-(ACETYLOXY)-16,23,28-TRIHYDROXY-21-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-|2-Butenoic acid, 2-methyl-, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-22-(acetyloxy)-3-[[O-.beta.-D-glucopyranosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->4)]-.beta.-D-glucopyranuronosyl]oxy]-16,23,28-trihydroxyolean-12-en-21-yl ester, (2Z)-|beta-D-GLUCOPYRANOSIDURONIC ACID, (3beta,4beta,16alpha,21beta,22alpha)-22-(ACETYLOXY)-16,23,28-TRIHYDROXY-21-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL O-beta-D-GLUCOPYRANOSYL-(1->2)-O-(beta-D-GLUCOPYRANOSYL-(1->4))- |
| 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 |