Glycoside
GD012726
Name:
3-methoxy-4-[(3,4,5-trihydroxy-6-{[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoyloxy]methyl}oxan-2-yl)oxy]benzoic acidFormula:
C37H42O21Smiles:
COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O[C@@H]3O[C@H](COC(=O)c4cc(OC)c(O)c(OC)c4)[C@H](O)[C@H](O)[C@H]3O)c(OC)c2)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)c1cc(OC)c(O)c(OC)c1.COC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.43 |
| AlogP: | -0.79 | Num_rotatable_bonds: | 15 |
| MolWt: | 822.72 | Num_heavy_atoms: | 58 |
| TPSA: | 305.35 | NumAromaticRings: | 3 |
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 |
AD00095
Formula: C9H10O4
Smiles:
COC(=O)c1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.19 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
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 |
