Glycoside
GD008000
Name:
NoneFormula:
C80H60O22N6Smiles:
O=C1C=CC(=O)C([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@@H]6O[C@H](C7=CC(=O)C=CC7=O)[C@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)=C1Aglycone:
Cn1cc(COC(=O)c2cccc(C(=O)OCc3cn(C)nn3)c2)nn1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 13 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 7.74 | Num_rotatable_bonds: | 24 |
| MolWt: | 1457.38 | Num_heavy_atoms: | 108 |
| TPSA: | 358.56 | NumAromaticRings: | 9 |
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 |
AD06444
Formula: C16H16O4N6
Smiles:
Cn1cc(COC(=O)c2cccc(C(=O)OCc3cn(C)nn3)c2)nn1| HBA: | 10 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 6 |
| MolWt: | 356.34 | Num_heavy_atoms: | 26 |
| TPSA: | 114.02 | NumAromaticRings: | 3 |
AD06445
Formula: C6H4O2
Smiles:
O=C1C=CC(=O)C=C1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 0.25 | Num_rotatable_bonds: | 0 |
| MolWt: | 108.1 | Num_heavy_atoms: | 8 |
| TPSA: | 34.14 | NumAromaticRings: | 0 |
