Glycoside
GD139934
Name:
4-{[6-({3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyloxy}(hydroxy)methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-[(1-hydroxypropan-2-yl)amino]-5-[(N'-methylcarbamimidamido)methoxy]benzoic acidFormula:
C37H48O16N4Smiles:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC(O)C3OC(Oc4cc(NC(C)CO)c(C(=O)O)cc4OCNC(=N)NC)C(O)C(O)C3O)c2O)c1Aglycone:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCO)c2O)c1.CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.43 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 18 |
| MolWt: | 804.8 | Num_heavy_atoms: | 57 |
| TPSA: | 311.3 | NumAromaticRings: | 3 |
Unique Aglycone
AD47128
Formula: C19H22O7
Smiles:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCO)c2O)c1| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.32 |
| AlogP: | 2.4 | Num_rotatable_bonds: | 8 |
| MolWt: | 362.38 | Num_heavy_atoms: | 26 |
| TPSA: | 105.45 | NumAromaticRings: | 2 |
AD48836
Formula: C13H20O5N4
Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1O| HBA: | 9 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.38 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 7 |
| MolWt: | 312.33 | Num_heavy_atoms: | 22 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
