Glycoside
GD123177
Name:
Escin VibFormula:
C55H86O24Smiles:
CC=C(C)C(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(=O)O)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(CO)C4CCC32C)C2CC(C)(C)C(OC(C)=O)C(O)C12COAglycone:
CC=C(C)C(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(CO)C4CCC32C)C2CC(C)(C)C(OC(C)=O)C(O)C12COSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.87 |
| AlogP: | -1.32 | Num_rotatable_bonds: | 14 |
| MolWt: | 1131.27 | Num_heavy_atoms: | 79 |
| TPSA: | 388.04 | NumAromaticRings: | 0 |
Unique Aglycone
AD49692
Formula: C37H58O8
Smiles:
CC=C(C)C(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(CO)C4CCC32C)C2CC(C)(C)C(OC(C)=O)C(O)C12CO| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.84 |
| AlogP: | 5.11 | Num_rotatable_bonds: | 5 |
| MolWt: | 630.86 | Num_heavy_atoms: | 45 |
| TPSA: | 133.52 | NumAromaticRings: | 0 |
