Glycoside
GD142448
Name:
4-{[6-({3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyloxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-[(1-hydroxypropan-2-yl)amino]-5-methoxybenzoic acidFormula:
C35H43O15NSmiles:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCC3OC(Oc4cc(NC(C)CO)c(C(=O)O)cc4OC)C(O)C(O)C3O)c2O)c1Aglycone:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC)c2O)c1.COc1cc(C(=O)O)c(NC(C)CO)cc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.43 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 16 |
| MolWt: | 717.72 | Num_heavy_atoms: | 51 |
| TPSA: | 243.16 | NumAromaticRings: | 3 |
Unique Aglycone
AD45836
Formula: C19H22O6
Smiles:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC)c2O)c1| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.32 |
| AlogP: | 3.08 | Num_rotatable_bonds: | 7 |
| MolWt: | 346.38 | Num_heavy_atoms: | 25 |
| TPSA: | 85.22 | NumAromaticRings: | 2 |
AD50685
Formula: C11H15O5N
Smiles:
COc1cc(C(=O)O)c(NC(C)CO)cc1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.36 |
| AlogP: | 0.89 | Num_rotatable_bonds: | 5 |
| MolWt: | 241.24 | Num_heavy_atoms: | 17 |
| TPSA: | 99.02 | NumAromaticRings: | 1 |
