Glycoside
GD152737
Name:
Stachyssaponin AFormula:
C53H86O25Smiles:
CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6C(O)C(C)(C)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C8O)C7O)C6(C(=O)O)CC(O)C45C)C3(C)C)C2O)C(O)C(O)C1OAglycone:
CC1(C)C(O)C(O)C2(C(=O)O)CC(O)C3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1OSugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 16 | FractionCSP3: | 0.94 |
| AlogP: | -3.92 | Num_rotatable_bonds: | 12 |
| MolWt: | 1123.25 | Num_heavy_atoms: | 78 |
| TPSA: | 414.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD60794
Formula: C30H48O7
Smiles:
CC1(C)C(O)C(O)C2(C(=O)O)CC(O)C3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1O| HBA: | 7 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.9 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 1 |
| MolWt: | 520.71 | Num_heavy_atoms: | 37 |
| TPSA: | 138.45 | NumAromaticRings: | 0 |
