Glycoside
GD004643
Name:
NoneFormula:
C41H45O9N3Smiles:
C[C@H](O)[C@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1Aglycone:
CC(O)C(C(=O)O)n1cc(CO)nn1.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.34 |
| AlogP: | 5.5 | Num_rotatable_bonds: | 19 |
| MolWt: | 723.82 | Num_heavy_atoms: | 53 |
| TPSA: | 143.62 | NumAromaticRings: | 5 |
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 |
AD03230
Formula: C7H11O4N3
Smiles:
CC(O)C(C(=O)O)n1cc(CO)nn1| HBA: | 7 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.57 |
| AlogP: | -1.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 201.18 | Num_heavy_atoms: | 14 |
| TPSA: | 108.47 | NumAromaticRings: | 1 |
