Glycoside
GD157163
Name:
Calendasaponin AFormula:
C54H86O24Smiles:
CC1(C)C=C2C3CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)OC2OC(CO)C(O)C(O)C2O)CC1Aglycone:
CC1(C)C=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1Sugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.93 |
| AlogP: | -1.94 | Num_rotatable_bonds: | 12 |
| MolWt: | 1119.26 | Num_heavy_atoms: | 78 |
| TPSA: | 391.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD19657
Formula: C30H48O3
Smiles:
CC1(C)C=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
Sugarmoiety
SD00375
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O