Glycoside
GD154467
Name:
4-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(N'-methylcarbamimidamido)methoxy]-2-[(5-methylhexan-2-yl)amino]benzoic acidFormula:
C39H52O14N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1OC1OC(COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1O.COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.46 |
| AlogP: | 2.79 | Num_rotatable_bonds: | 19 |
| MolWt: | 800.86 | Num_heavy_atoms: | 57 |
| TPSA: | 270.84 | NumAromaticRings: | 3 |
Unique Aglycone
AD46239
Formula: C17H28O4N4
Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.53 |
| AlogP: | 2.41 | Num_rotatable_bonds: | 9 |
| MolWt: | 352.44 | Num_heavy_atoms: | 25 |
| TPSA: | 126.7 | NumAromaticRings: | 1 |
AD47588
Formula: C17H18O6
Smiles:
COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.24 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 6 |
| MolWt: | 318.32 | Num_heavy_atoms: | 23 |
| TPSA: | 85.22 | NumAromaticRings: | 2 |
