Glycoside
GD114475
Name:
Maesasaponin Vi2Formula:
C64H100O28Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(O)C(O)C(O)C8O)C7OC7CC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C.OCC1CC(O)C(O)C(O)C1OSugarmoiety:
O=C(O)C1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.89 |
| AlogP: | -1.34 | Num_rotatable_bonds: | 15 |
| MolWt: | 1317.48 | Num_heavy_atoms: | 92 |
| TPSA: | 446.96 | NumAromaticRings: | 0 |
Unique Aglycone
AD07534
Formula: C7H14O5
Smiles:
OCC1CC(O)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 178.18 | Num_heavy_atoms: | 12 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
AD45081
Formula: C40H62O8
Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.85 |
| AlogP: | 6.65 | Num_rotatable_bonds: | 4 |
| MolWt: | 670.93 | Num_heavy_atoms: | 48 |
| TPSA: | 122.52 | NumAromaticRings: | 0 |
