Glycoside
GD127838
Name:
Aesculioside C1Formula:
C55H86O23Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)CSugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.87 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 14 |
| MolWt: | 1115.27 | Num_heavy_atoms: | 78 |
| TPSA: | 367.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD51775
Formula: C37H56O8
Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C| HBA: | 8 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.81 |
| AlogP: | 6.24 | Num_rotatable_bonds: | 5 |
| MolWt: | 628.85 | Num_heavy_atoms: | 45 |
| TPSA: | 130.36 | NumAromaticRings: | 0 |
