Glycoside
GD147252
Name:
2-(ethylamino)-4-{[6-({3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyloxy}(hydroxy)methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-[(N'-methylcarbamimidamido)methoxy]benzoic acidFormula:
C36H46O15N4Smiles:
CCNc1cc(OC2OC(C(O)OC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)C(O)C(O)C2O)c(OCNC(=N)NC)cc1C(=O)OAglycone:
CCNc1cc(O)c(OCNC(=N)NC)cc1C(=O)O.CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCO)c2O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.42 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 17 |
| MolWt: | 774.78 | Num_heavy_atoms: | 55 |
| TPSA: | 291.07 | NumAromaticRings: | 3 |
Unique Aglycone
AD47128
Formula: C19H22O7
Smiles:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCO)c2O)c1| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.32 |
| AlogP: | 2.4 | Num_rotatable_bonds: | 8 |
| MolWt: | 362.38 | Num_heavy_atoms: | 26 |
| TPSA: | 105.45 | NumAromaticRings: | 2 |
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 |
