Glycoside
GD150820
Name:
5-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C34H42O19Smiles:
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)ccc1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1OSugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.56 |
| AlogP: | -0.99 | Num_rotatable_bonds: | 12 |
| MolWt: | 754.69 | Num_heavy_atoms: | 53 |
| TPSA: | 297.89 | NumAromaticRings: | 2 |
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 |
AD04775
Formula: C16H14O6
Smiles:
COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.19 |
| AlogP: | 2.52 | Num_rotatable_bonds: | 2 |
| MolWt: | 302.28 | Num_heavy_atoms: | 22 |
| TPSA: | 96.22 | NumAromaticRings: | 2 |
