Glycoside
GD138710
Name:
Scillascilloside E3Formula:
C60H96O29Smiles:
CCC(=O)C1OC2(CCC3(C)C4=C(CCC32C)C2(C)CCC(OC3OC(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(O)C(O)C3O)C(C)(CO)C2CC4)C(C)C1OC(C)=OAglycone:
CCC(=O)C1OC2(CCC3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)C(C)C1OC(C)=OSugarmoiety:
CC1OC(OC2C(OC3C(OCC4OC(O)C(O)C(O)C4O)OCC(O)C3O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.93 |
| AlogP: | -4.07 | Num_rotatable_bonds: | 17 |
| MolWt: | 1281.4 | Num_heavy_atoms: | 89 |
| TPSA: | 448.35 | NumAromaticRings: | 0 |
Unique Aglycone
AD49135
Formula: C31H48O6
Smiles:
CCC(=O)C1OC2(CCC3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)C(C)C1OC(C)=O| HBA: | 6 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 5.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 516.72 | Num_heavy_atoms: | 37 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
Sugarmoiety
SD05166
CC1OC(OC2C(OC3C(OCC4OC(O)C(O)C(O)C4O)OCC(O)C3O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O