Glycoside
GD141933
Name:
3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C25H26O13Smiles:
COc1cc(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C=C3[C](O)C=CC=C3[OH+]2)ccc1OAglycone:
COC(=O)CC(=O)O.COc1cc(C2=C(O)C=C3C(=CC=CC3O)[OH+]2)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | 0.3 | Num_rotatable_bonds: | 8 |
| MolWt: | 534.47 | Num_heavy_atoms: | 38 |
| TPSA: | 205.24 | NumAromaticRings: | 1 |
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 |
AD57141
Formula: C16H15O5
Smiles:
COc1cc(C2=C(O)C=C3C(=CC=CC3O)[OH+]2)ccc1O| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.48 | Num_rotatable_bonds: | 2 |
| MolWt: | 287.29 | Num_heavy_atoms: | 21 |
| TPSA: | 82.72 | NumAromaticRings: | 1 |
