Glycoside
GD002115
Name:
NoneFormula:
C45H52O10N4Smiles:
CC(C)(C)OC(=O)N[C@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)OAglycone:
CC(C)(C)OC(=O)NC(COCC1=C[N]N=N1)C(=O)O.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 6.64 | Num_rotatable_bonds: | 20 |
| MolWt: | 808.93 | Num_heavy_atoms: | 59 |
| TPSA: | 161.72 | NumAromaticRings: | 5 |
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 |
AD02048
Formula: C11H17O5N4
Smiles:
CC(C)(C)OC(=O)NC(COCC1=C[N]N=N1)C(=O)O| HBA: | 9 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.64 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 6 |
| MolWt: | 285.28 | Num_heavy_atoms: | 20 |
| TPSA: | 123.68 | NumAromaticRings: | 0 |
