Glycoside
GD131743
Name:
3-oxo-3-[(3,4,5-trihydroxy-6-{[14-(hydroxymethoxy)-15-methoxy-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl]oxy}oxan-2-yl)methoxy]propanoic acidFormula:
C26H28O14Smiles:
COc1c(OCO)ccc2c1OC1c3ccc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3OCC21Aglycone:
COC(=O)CC(=O)O.COc1c(OCO)ccc2c1OC1c3ccc(O)cc3OCC21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.46 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 9 |
| MolWt: | 564.5 | Num_heavy_atoms: | 40 |
| TPSA: | 199.9 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD51957
Formula: C17H16O6
Smiles:
COc1c(OCO)ccc2c1OC1c3ccc(O)cc3OCC21| HBA: | 6 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 2.34 | Num_rotatable_bonds: | 3 |
| MolWt: | 316.31 | Num_heavy_atoms: | 23 |
| TPSA: | 77.38 | NumAromaticRings: | 2 |
