Glycoside
GD115948
Name:
4-({6-[(2,4-dihydroxy-3,5-dimethoxybenzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(N'-methylcarbamimidamido)methoxy]benzoic acidFormula:
C25H31O14N3Smiles:
CNC(=N)NCOc1cc(C(=O)O)ccc1OC1OC(COC(=O)c2cc(OC)c(O)c(OC)c2O)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)ccc1O.COC(=O)c1cc(OC)c(O)c(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.4 |
| AlogP: | -1.06 | Num_rotatable_bonds: | 11 |
| MolWt: | 597.53 | Num_heavy_atoms: | 42 |
| TPSA: | 258.81 | NumAromaticRings: | 2 |
Unique Aglycone
AD45956
Formula: C10H13O4N3
Smiles:
CNC(=N)NCOc1cc(C(=O)O)ccc1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.2 |
| AlogP: | 0.17 | Num_rotatable_bonds: | 4 |
| MolWt: | 239.23 | Num_heavy_atoms: | 17 |
| TPSA: | 114.67 | NumAromaticRings: | 1 |
AD45957
Formula: C10H12O6
Smiles:
COC(=O)c1cc(OC)c(O)c(OC)c1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.3 |
| AlogP: | 0.9 | Num_rotatable_bonds: | 3 |
| MolWt: | 228.2 | Num_heavy_atoms: | 16 |
| TPSA: | 85.22 | NumAromaticRings: | 1 |
