Glycoside
GD147654
Name:
Maesasaponin Iv2Formula:
C63H98O29Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(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)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)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: | 29 | RingCount: | 10 |
| HBD: | 14 | FractionCSP3: | 0.9 |
| AlogP: | -1.72 | Num_rotatable_bonds: | 15 |
| MolWt: | 1319.45 | Num_heavy_atoms: | 92 |
| TPSA: | 453.03 | 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 |
AD56254
Formula: C39H60O9
Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C| HBA: | 9 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 6.27 | Num_rotatable_bonds: | 4 |
| MolWt: | 672.9 | Num_heavy_atoms: | 48 |
| TPSA: | 128.59 | NumAromaticRings: | 0 |
