Glycoside
GD130107
Name:
3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxy-5-{[(3-methylbutyl)amino]methoxy}benzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C28H37O13NSmiles:
COc1cc(C(=O)O)ccc1OC1OC(COC(=O)c2cc(OC)c(O)c(OCNCCC(C)C)c2)C(O)C(O)C1OAglycone:
COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1.COc1cc(C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 14 |
| MolWt: | 595.6 | Num_heavy_atoms: | 42 |
| TPSA: | 202.7 | NumAromaticRings: | 2 |
Unique Aglycone
AD08832
Formula: C8H8O4
Smiles:
COc1cc(C(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.1 | Num_rotatable_bonds: | 2 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD48472
Formula: C15H23O5N
Smiles:
COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 8 |
| MolWt: | 297.35 | Num_heavy_atoms: | 21 |
| TPSA: | 77.02 | NumAromaticRings: | 1 |
