Glycoside
GD127208
Name:
3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acidFormula:
C30H32O18Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4OC4OCC(O)(CO)C4O)cc3o2)ccc1OAglycone:
COC(=O)CC(=O)O.COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1OSugarmoiety:
OCC1(O)COC(OC2C(O)OC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.43 |
| AlogP: | -1.45 | Num_rotatable_bonds: | 11 |
| MolWt: | 680.57 | Num_heavy_atoms: | 48 |
| TPSA: | 281.57 | NumAromaticRings: | 3 |
Unique Aglycone
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
