Glycoside
GD031693
Name:
6-O-[4-O-(6-O-Syringyloyl-Beta-D-Glucopyranosyl)Vanilloyl]-Beta-D-Glucopy+Formula:
C38H44O22Smiles:
COc1cc(C(=O)OC[C@@H]2O[C@H](OC(=O)c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@H](O)[C@H]2O)ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)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)cc(OC)c1OSugarmoiety:
OC1OOC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.45 |
| AlogP: | -0.99 | Num_rotatable_bonds: | 15 |
| MolWt: | 852.75 | Num_heavy_atoms: | 60 |
| TPSA: | 314.58 | 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 |
AD16068
Formula: C9H10O5
Smiles:
COc1cc(C(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 198.17 | Num_heavy_atoms: | 14 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
