Glycoside
GD013455
Name:
4-{[3-({3,4-dihydroxy-4-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxybenzoic acidFormula:
C27H32O16Smiles:
COc1cc(C(=O)OC[C@]2(O)CO[C@H](O[C@@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1OAglycone:
COC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)O)ccc1OSugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.48 |
| AlogP: | -1.38 | Num_rotatable_bonds: | 11 |
| MolWt: | 612.54 | Num_heavy_atoms: | 43 |
| TPSA: | 240.36 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
