Glycoside
GD030797
Name:
NoneFormula:
C44H33O10N2ClSmiles:
COc1ccc(NC(=O)c2cn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c3ccc(Cl)cc3c2=O)cc1Aglycone:
COC(=O)c1ccccc1.COc1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 7.12 | Num_rotatable_bonds: | 11 |
| MolWt: | 773.19 | Num_heavy_atoms: | 56 |
| TPSA: | 148.46 | NumAromaticRings: | 6 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD19741
Formula: C18H13O3N2Cl
Smiles:
COc1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 3.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 328.76 | Num_heavy_atoms: | 23 |
| TPSA: | 71.19 | NumAromaticRings: | 3 |
