Glycoside
GD143277
Name:
cantalasaponin i-b1Formula:
C51H84O25Smiles:
CC1COC2(OC3CC4C5CC(OC6OC(CO)C(O)C(O)C6O)C6CC(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1Aglycone:
CC1COC2(OC3CC4C5CC(O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 1.0 |
| AlogP: | -4.97 | Num_rotatable_bonds: | 12 |
| MolWt: | 1097.21 | Num_heavy_atoms: | 76 |
| TPSA: | 395.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD01183
Formula: C27H44O5
Smiles:
CC1COC2(OC3CC4C5CC(O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1| HBA: | 5 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 3.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 448.64 | Num_heavy_atoms: | 32 |
| TPSA: | 79.15 | NumAromaticRings: | 0 |
