Glycoside
GD121344
Name:
2-[(1-hydroxypropan-2-yl)amino]-5-[(N'-methylcarbamimidamido)methoxy]-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C28H38O14N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1OC1OC(COC(=O)c2cc(OC)c(O)c(OC)c2)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1O.COC(=O)c1cc(OC)c(O)c(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.46 |
| AlogP: | -0.98 | Num_rotatable_bonds: | 14 |
| MolWt: | 654.63 | Num_heavy_atoms: | 46 |
| TPSA: | 270.84 | NumAromaticRings: | 2 |
Unique Aglycone
AD00094
Formula: C10H12O5
Smiles:
COC(=O)c1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
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 |
