Glycoside
GD114249
Name:
5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acidFormula:
C29H42O18Smiles:
COc1cc(C=CCOC(=O)CC(C)(CC(=O)O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1OAglycone:
COc1cc(C=CCOC(=O)CC(C)(O)CC(=O)O)cc(OC)c1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.66 |
| AlogP: | -3.12 | Num_rotatable_bonds: | 15 |
| MolWt: | 678.64 | Num_heavy_atoms: | 47 |
| TPSA: | 280.82 | NumAromaticRings: | 1 |
Unique Aglycone
AD44933
Formula: C17H22O8
Smiles:
COc1cc(C=CCOC(=O)CC(C)(O)CC(=O)O)cc(OC)c1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.41 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 9 |
| MolWt: | 354.36 | Num_heavy_atoms: | 25 |
| TPSA: | 122.52 | NumAromaticRings: | 1 |
