Glycoside
GD146926
Name:
4-({6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxybenzoic acidFormula:
C21H22O12Smiles:
COc1cc(C(=O)O)ccc1OC1OC(COC(=O)c2ccc(O)c(O)c2)C(O)C(O)C1OAglycone:
COC(=O)c1ccc(O)c(O)c1.COc1cc(C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 7 |
| MolWt: | 466.4 | Num_heavy_atoms: | 33 |
| TPSA: | 192.44 | 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 |
AD13436
Formula: C8H8O4
Smiles:
COC(=O)c1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 0.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
