Glycoside
GD033593
Name:
4,5-dihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-2-(hydroxymethyl)oxan-3-yl benzoateFormula:
C31H38O16Smiles:
COc1cc(C=CC(=O)O[C@@H]2[C@H](O)[C@H](CO)O[C@]2(CO)O[C@@H]2O[C@H](CO)[C@H](OC(=O)c3ccccc3)[C@H](O)[C@H]2O)cc(OC)c1OCAglycone:
COc1cc(C=CC(=O)O)cc(OC)c1OC.O=C(O)c1ccccc1Sugarmoiety:
OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | -1.24 | Num_rotatable_bonds: | 13 |
| MolWt: | 666.63 | Num_heavy_atoms: | 47 |
| TPSA: | 229.36 | NumAromaticRings: | 2 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD17348
Formula: C12H14O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1OC| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.81 | Num_rotatable_bonds: | 5 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
