Glycoside
GD124079
Name:
Anagallosaponin IxFormula:
C60H98O29Smiles:
CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(CO)C4CCC2(C)C1(C)CC3OAglycone:
CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O)C(C)(CO)C4CCC2(C)C1(C)CC3OSugarmoiety:
OCC1OC(OC2COC(OC3C(OC4COC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 11 |
| HBD: | 16 | FractionCSP3: | 0.98 |
| AlogP: | -4.73 | Num_rotatable_bonds: | 15 |
| MolWt: | 1283.42 | Num_heavy_atoms: | 89 |
| TPSA: | 451.51 | NumAromaticRings: | 0 |
Unique Aglycone
AD19282
Formula: C32H52O6
Smiles:
CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O)C(C)(CO)C4CCC2(C)C1(C)CC3O| HBA: | 6 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 4.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 532.76 | Num_heavy_atoms: | 38 |
| TPSA: | 96.22 | NumAromaticRings: | 0 |
Sugarmoiety
SD06262
OCC1OC(OC2COC(OC3C(OC4COC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O