Glycoside
GD003892
Name:
NoneFormula:
C67H78O11N4Smiles:
NC[C@@H]1OC(O[C@@H]2[C@H](N)C[C@H](N)[C@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1Aglycone:
COCc1ccccc1.NC1CC(N)C(O)C(OCc2ccccc2)C1O.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
NC1C(O)C(O)OC(O)C1O.NCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 10 |
| HBD: | 8 | FractionCSP3: | 0.37 |
| AlogP: | 8.28 | Num_rotatable_bonds: | 27 |
| MolWt: | 1115.38 | Num_heavy_atoms: | 82 |
| TPSA: | 205.61 | NumAromaticRings: | 7 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
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 |
AD03466
Formula: C13H20O3N2
Smiles:
NC1CC(N)C(O)C(OCc2ccccc2)C1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.54 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 3 |
| MolWt: | 252.31 | Num_heavy_atoms: | 18 |
| TPSA: | 101.73 | NumAromaticRings: | 1 |
