Glycoside
GD137210
Name:
3-[(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:
C30H42O13N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)ccc1OC1OC(COC(=O)c2cc(OC)c(O)c(OCNCCC(C)C)c2)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)ccc1O.COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.5 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 16 |
| MolWt: | 666.68 | Num_heavy_atoms: | 47 |
| TPSA: | 250.61 | 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 |
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 |
