Glycoside
GD128625
Name:
Gymnoside IvFormula:
C49H62O23Smiles:
CC(C)CC(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)(OC1OC(CO)C(O)C(OC(=O)C=Cc2ccccc2)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1Aglycone:
CC(C)CC(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1.O=C(O)C=Cc1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.53 |
| AlogP: | -1.91 | Num_rotatable_bonds: | 21 |
| MolWt: | 1019.01 | Num_heavy_atoms: | 72 |
| TPSA: | 356.81 | NumAromaticRings: | 3 |
Unique Aglycone
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD07301
Formula: C22H26O7
Smiles:
CC(C)CC(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 9 |
| MolWt: | 402.44 | Num_heavy_atoms: | 29 |
| TPSA: | 113.29 | NumAromaticRings: | 2 |
