Glycoside
GD004747
Name:
NoneFormula:
C44H67O13N13Smiles:
CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(C[C@@H]6O[C@H](O[C@H]7[C@H](O[C@@H]8O[C@H](CN)[C@H](O)[C@H](O)[C@H]8N)[C@@H](N)C[C@@H](N)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CN)[C@H](O)[C@H](O)[C@H]6N)nn5)cc4)[nH]c3c2)CC1Aglycone:
CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(C)nn5)cc4)[nH]c3c2)CC1.NC1CC(N)C(O)C(O)C1OSugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 9 |
| HBD: | 19 | FractionCSP3: | 0.66 |
| AlogP: | -5.72 | Num_rotatable_bonds: | 15 |
| MolWt: | 986.1 | Num_heavy_atoms: | 70 |
| TPSA: | 407.98 | NumAromaticRings: | 4 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD04104
Formula: C22H25ON7
Smiles:
CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(C)nn5)cc4)[nH]c3c2)CC1| HBA: | 8 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.32 |
| AlogP: | 2.69 | Num_rotatable_bonds: | 5 |
| MolWt: | 403.49 | Num_heavy_atoms: | 30 |
| TPSA: | 75.1 | NumAromaticRings: | 4 |
