Glycoside
GD000949
Name:
NoneFormula:
C47H52O12N6Smiles:
COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2[C@H](COCc3ccccc3)O[C@H](OC)[C@H](OCc3ccccc3)[C@H]2OCc2cn([C@H](Cc3ccc(O)cc3)C(=O)OC)nn2)nn1Aglycone:
COC(=O)C(Cc1ccc(O)cc1)n1cc(CO)nn1.COC(=O)C(Cc1ccc(O)cc1)n1cc(CO)nn1.COCc1ccccc1.OCc1ccccc1Sugarmoiety:
COC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 4.84 | Num_rotatable_bonds: | 22 |
| MolWt: | 892.96 | Num_heavy_atoms: | 65 |
| TPSA: | 209.86 | NumAromaticRings: | 6 |
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 |
AD00990
Formula: C13H15O4N3
Smiles:
COC(=O)C(Cc1ccc(O)cc1)n1cc(CO)nn1| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.31 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 5 |
| MolWt: | 277.28 | Num_heavy_atoms: | 20 |
| TPSA: | 97.47 | NumAromaticRings: | 2 |
