Glycoside
GD019893
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C35H42O21Smiles:
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1Aglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.51 |
| AlogP: | -2.29 | Num_rotatable_bonds: | 14 |
| MolWt: | 798.7 | Num_heavy_atoms: | 56 |
| TPSA: | 331.26 | NumAromaticRings: | 3 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD13813
Formula: C17H14O7
Smiles:
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 109.36 | NumAromaticRings: | 3 |
