Glycoside
GD009751
Name:
NoneFormula:
C79H81O13N6Cl7Smiles:
NC[C@@H]1O[C@H](O[C@@H]2[C@H](COCc3ccc(Cl)cc3)O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CN)[C@H](OCc5ccc(Cl)cc5)[C@H](OCc5ccc(Cl)cc5)[C@H]4N)[C@@H](N)C[C@@H](N)[C@H]3OCc3ccc(Cl)cc3)[C@H]2OCc2ccc(Cl)cc2)[C@H](N)[C@H](OCc2ccc(Cl)cc2)[C@H]1OCc1ccc(Cl)cc1Aglycone:
COCc1ccc(Cl)cc1.NC1CC(N)C(OCc2ccc(Cl)cc2)C(O)C1O.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1Sugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 11 |
| HBD: | 12 | FractionCSP3: | 0.42 |
| AlogP: | 11.25 | Num_rotatable_bonds: | 30 |
| MolWt: | 1486.64 | Num_heavy_atoms: | 98 |
| TPSA: | 276.11 | NumAromaticRings: | 7 |
Unique Aglycone
AD00252
Formula: C9H9OCl
Smiles:
COCc1ccc(Cl)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 2.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 156.61 | Num_heavy_atoms: | 10 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00253
Formula: C8H7OCl
Smiles:
OCc1ccc(Cl)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 1 |
| MolWt: | 142.59 | Num_heavy_atoms: | 9 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD07620
Formula: C14H19O3N2Cl
Smiles:
NC1CC(N)C(OCc2ccc(Cl)cc2)C(O)C1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.54 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 286.76 | Num_heavy_atoms: | 19 |
| TPSA: | 101.73 | NumAromaticRings: | 1 |
