Glycoside
GD015712
Name:
NoneFormula:
C41H34O17N2Smiles:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1Aglycone:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3O.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1Sugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 4.61 | Num_rotatable_bonds: | 10 |
| MolWt: | 826.72 | Num_heavy_atoms: | 60 |
| TPSA: | 278.47 | NumAromaticRings: | 4 |
Unique Aglycone
AD01041
Formula: C21H18O8
Smiles:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3O| HBA: | 8 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 398.37 | Num_heavy_atoms: | 29 |
| TPSA: | 141.36 | NumAromaticRings: | 2 |
AD04460
Formula: C7H5O4N
Smiles:
O=C(O)c1ccc([N+](=O)[O-])cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 167.12 | Num_heavy_atoms: | 12 |
| TPSA: | 80.44 | NumAromaticRings: | 1 |
