Glycoside
GD120703
Name:
4-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy](hydroxy)methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-[(4-hydroxy-5-methylhexan-2-yl)amino]-5-[(N'-methylcarbamimidamido)methoxy]benzoic acidFormula:
C39H52O16N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CC(O)C(C)C)cc1OC1OC(C(O)OC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CC(O)C(C)C)cc1O.COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.46 |
| AlogP: | 1.08 | Num_rotatable_bonds: | 19 |
| MolWt: | 832.86 | Num_heavy_atoms: | 59 |
| TPSA: | 311.3 | NumAromaticRings: | 3 |
Unique Aglycone
AD46138
Formula: C17H18O7
Smiles:
COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1O| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 7 |
| MolWt: | 334.32 | Num_heavy_atoms: | 24 |
| TPSA: | 105.45 | NumAromaticRings: | 2 |
AD48518
Formula: C17H28O5N4
Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CC(O)C(C)C)cc1O| HBA: | 9 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 9 |
| MolWt: | 368.43 | Num_heavy_atoms: | 26 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
