Glycoside
GD036991
Name:
NoneFormula:
C57H52O10N6Smiles:
O=C(Cn1cc(COC[C@@H]2O[C@H](OCc3cn(CC(=O)Oc4cccc5ccccc45)nn3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)Oc1cccc2ccccc12Aglycone:
COCc1cn(CC(=O)Oc2cccc3ccccc23)nn1.O=C(Cn1cc(CO)nn1)Oc1cccc2ccccc12.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 10 |
| HBD: | 0 | FractionCSP3: | 0.23 |
| AlogP: | 8.6 | Num_rotatable_bonds: | 22 |
| MolWt: | 981.08 | Num_heavy_atoms: | 73 |
| TPSA: | 169.4 | NumAromaticRings: | 9 |
Unique Aglycone
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 |
AD23327
Formula: C16H15O3N3
Smiles:
COCc1cn(CC(=O)Oc2cccc3ccccc23)nn1| HBA: | 6 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.19 |
| AlogP: | 2.18 | Num_rotatable_bonds: | 5 |
| MolWt: | 297.31 | Num_heavy_atoms: | 22 |
| TPSA: | 66.24 | NumAromaticRings: | 3 |
AD23328
Formula: C15H13O3N3
Smiles:
O=C(Cn1cc(CO)nn1)Oc1cccc2ccccc12| HBA: | 6 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.13 |
| AlogP: | 1.53 | Num_rotatable_bonds: | 4 |
| MolWt: | 283.29 | Num_heavy_atoms: | 21 |
| TPSA: | 77.24 | NumAromaticRings: | 3 |
