Glycoside
GD014099
Name:
Vanillic Acid 4-O-Beta-D-(6'-Sinapoyl)GlucopyranosideFormula:
C25H28O13Smiles:
COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)C=Cc2cc(OC)c(O)c(OC)c2)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COc1cc(C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.36 |
| AlogP: | 0.56 | Num_rotatable_bonds: | 10 |
| MolWt: | 536.49 | Num_heavy_atoms: | 38 |
| TPSA: | 190.67 | NumAromaticRings: | 2 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | 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 |
