Glycoside
GD125216
Name:
2-(ethylamino)-5-[(N'-methylcarbamimidamido)methoxy]-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C27H36O13N4Smiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OC)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(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.44 |
| AlogP: | -0.34 | Num_rotatable_bonds: | 13 |
| MolWt: | 624.6 | Num_heavy_atoms: | 44 |
| TPSA: | 250.61 | 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 |
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 |
