Glycoside
GD140792
Name:
Scammonic_Acid_AFormula:
C42H76O18Smiles:
CCCCCC(CCCCCCCCCC(=O)O)OC1OC(C)C(O)C(O)C1OC1CC(CO)C(C)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OAglycone:
CC1C(CO)CC(O)C(O)C1O.CCCCCC(O)CCCCCCCCCC(=O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(C)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.98 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 23 |
| MolWt: | 869.05 | Num_heavy_atoms: | 60 |
| TPSA: | 283.98 | NumAromaticRings: | 0 |
Unique Aglycone
AD02342
Formula: C16H32O3
Smiles:
CCCCCC(O)CCCCCCCCCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.94 |
| AlogP: | 4.52 | Num_rotatable_bonds: | 14 |
| MolWt: | 272.43 | Num_heavy_atoms: | 19 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD56764
Formula: C8H16O4
Smiles:
CC1C(CO)CC(O)C(O)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.21 | Num_heavy_atoms: | 12 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
