Glycoside
GD109854
Name:
NoneFormula:
C33H30O11N4Smiles:
CCOC(=O)CNc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=OAglycone:
CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.24 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 12 |
| MolWt: | 658.62 | Num_heavy_atoms: | 48 |
| TPSA: | 194.21 | NumAromaticRings: | 4 |
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 |
AD44505
Formula: C7H10O4N4
Smiles:
CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O| HBA: | 8 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | -1.57 | Num_rotatable_bonds: | 4 |
| MolWt: | 214.18 | Num_heavy_atoms: | 15 |
| TPSA: | 116.94 | NumAromaticRings: | 1 |
