Glycoside
GD125905
Name:
Atroximasaponin G1Formula:
C63H92O27Smiles:
COc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC5(CO)C(=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OCC(O)(CO)C2O)cc1Aglycone:
CC1(C)CC(O)C2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1Sugarmoiety:
CC1OC(OC2C(O)OC(C)C(O)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 10 |
| HBD: | 14 | FractionCSP3: | 0.79 |
| AlogP: | -1.09 | Num_rotatable_bonds: | 16 |
| MolWt: | 1281.4 | Num_heavy_atoms: | 90 |
| TPSA: | 426.73 | NumAromaticRings: | 1 |
Unique Aglycone
AD02513
Formula: C10H10O3
Smiles:
COc1ccc(C=CC(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.79 | Num_rotatable_bonds: | 3 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD50918
Formula: C30H46O8
Smiles:
CC1(C)CC(O)C2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.87 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 3 |
| MolWt: | 534.69 | Num_heavy_atoms: | 38 |
| TPSA: | 155.52 | NumAromaticRings: | 0 |
