Glycoside
GD122267
Name:
3-({6-[({5-[(2-carboxyacetyl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C41H50O27Smiles:
COc1cc(C2=C(OC3OC(COC4OC(C)C(OC(=O)CC(=O)O)C(O)C4O)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)[OH+]2)cc(OC)c1OAglycone:
COC(=O)CC(=O)O.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(OC)c1O.O=C(O)CC(=O)OSugarmoiety:
CC1OC(O)C(O)C(OCC2OC(O)C(O)C(O)C2O)O1.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.54 |
| AlogP: | -3.48 | Num_rotatable_bonds: | 17 |
| MolWt: | 974.82 | Num_heavy_atoms: | 68 |
| TPSA: | 416.14 | 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 |
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD45128
Formula: C17H17O7
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.18 |
| AlogP: | 2.37 | Num_rotatable_bonds: | 3 |
| MolWt: | 333.32 | Num_heavy_atoms: | 24 |
| TPSA: | 112.18 | NumAromaticRings: | 1 |
