Glycoside
GD137839
Name:
2-(ethylamino)-5-[(N'-methylcarbamimidamido)methoxy]-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxy-5-{[(3-methylbutyl)amino]methoxy}benzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C32H47O13N5Smiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OCNCCC(C)C)c3)C(O)C(O)C2O)c(OCNC(=N)NC)cc1C(=O)OAglycone:
CCNc1cc(O)c(OCNC(=N)NC)cc1C(=O)O.COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.53 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 18 |
| MolWt: | 709.75 | Num_heavy_atoms: | 50 |
| TPSA: | 262.64 | NumAromaticRings: | 2 |
Unique Aglycone
AD48472
Formula: C15H23O5N
Smiles:
COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 8 |
| MolWt: | 297.35 | Num_heavy_atoms: | 21 |
| TPSA: | 77.02 | NumAromaticRings: | 1 |
AD50635
Formula: C12H18O4N4
Smiles:
CCNc1cc(O)c(OCNC(=N)NC)cc1C(=O)O| HBA: | 8 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 6 |
| MolWt: | 282.3 | Num_heavy_atoms: | 20 |
| TPSA: | 126.7 | NumAromaticRings: | 1 |
