Glycoside
GD030245
Name:
NoneFormula:
C55H48O12N6Smiles:
O=C(Cn1cc(COC[C@@H]2O[C@H](OCc3cn(CC(=O)c4cc5ccccc5oc4=O)nn3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)c1cc2ccccc2oc1=OAglycone:
COCc1cn(CC(=O)c2cc3ccccc3oc2=O)nn1.O=C(Cn1cc(CO)nn1)c1cc2ccccc2oc1=O.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 10 |
| HBD: | 0 | FractionCSP3: | 0.24 |
| AlogP: | 7.06 | Num_rotatable_bonds: | 22 |
| MolWt: | 985.02 | Num_heavy_atoms: | 73 |
| TPSA: | 211.36 | 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 |
AD19578
Formula: C15H13O4N3
Smiles:
COCc1cn(CC(=O)c2cc3ccccc3oc2=O)nn1| HBA: | 7 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 5 |
| MolWt: | 299.29 | Num_heavy_atoms: | 22 |
| TPSA: | 87.22 | NumAromaticRings: | 3 |
AD19579
Formula: C14H11O4N3
Smiles:
O=C(Cn1cc(CO)nn1)c1cc2ccccc2oc1=O| HBA: | 7 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 4 |
| MolWt: | 285.26 | Num_heavy_atoms: | 21 |
| TPSA: | 98.22 | NumAromaticRings: | 3 |
