Glycoside
GD124750
Name:
4-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-methoxy-2-[(5-methylhexan-2-yl)amino]benzoic acidFormula:
C37H47O14NSmiles:
COc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1OC1OC(COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)C(O)C(O)C1OAglycone:
COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1O.COc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.46 |
| AlogP: | 3.71 | Num_rotatable_bonds: | 17 |
| MolWt: | 729.78 | Num_heavy_atoms: | 52 |
| TPSA: | 222.93 | NumAromaticRings: | 3 |
Unique Aglycone
AD47588
Formula: C17H18O6
Smiles:
COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.24 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 6 |
| MolWt: | 318.32 | Num_heavy_atoms: | 23 |
| TPSA: | 85.22 | NumAromaticRings: | 2 |
AD50416
Formula: C15H23O4N
Smiles:
COc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.53 |
| AlogP: | 3.34 | Num_rotatable_bonds: | 7 |
| MolWt: | 281.35 | Num_heavy_atoms: | 20 |
| TPSA: | 78.79 | NumAromaticRings: | 1 |
