Glycoside
GD145550
Name:
Bu 3608Fa1Formula:
C40H44O19N2Smiles:
CNC1C(C)OC(OC2c3cc(C)c(C(O)=NC(CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OCC(O)C(O)C1OAglycone:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(CO)C(=O)O)c1O)C(O)C3O)C2=OSugarmoiety:
CNC1C(C)OC(O)C(O)C1OC1OCC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.45 |
| AlogP: | -1.06 | Num_rotatable_bonds: | 10 |
| MolWt: | 856.79 | Num_heavy_atoms: | 61 |
| TPSA: | 344.28 | NumAromaticRings: | 3 |
Unique Aglycone
AD45850
Formula: C28H23O12N
Smiles:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(CO)C(=O)O)c1O)C(O)C3O)C2=O| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.21 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 5 |
| MolWt: | 565.49 | Num_heavy_atoms: | 41 |
| TPSA: | 234.64 | NumAromaticRings: | 3 |
