Glycoside
GD113116
Name:
NoneFormula:
C39H42O7SSmiles:
CC(=O)CCC(=O)O[C@@H]1[C@H](Sc2ccc(C)cc2)O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1Aglycone:
CC(=O)CCC(=O)O.COCc1ccccc1.Cc1ccc(S)cc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 7 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | 7.48 | Num_rotatable_bonds: | 16 |
| MolWt: | 654.83 | Num_heavy_atoms: | 47 |
| TPSA: | 80.29 | NumAromaticRings: | 4 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD03365
Formula: C5H8O3
Smiles:
CC(=O)CCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 116.12 | Num_heavy_atoms: | 8 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD17646
Formula: C7H8S
Smiles:
Cc1ccc(S)cc1| HBA: | 0 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.14 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 0 |
| MolWt: | 124.21 | Num_heavy_atoms: | 8 |
| TPSA: | 0.0 | NumAromaticRings: | 1 |
