Glycoside
GD147327
Name:
3-({6-[({5-[(2-carboxyacetyl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C32H38O19Smiles:
COc1cc(C2=C(OC3OC(COC4OC(C)C(OC(=O)CC(=O)O)C(O)C4O)C(O)C(O)C3O)C=C3[C](O)C=C(O)C=C3[OH+]2)cc(OC)c1OAglycone:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)cc(OC)c1O.O=C(O)CC(=O)OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.47 |
| AlogP: | -0.95 | Num_rotatable_bonds: | 11 |
| MolWt: | 726.64 | Num_heavy_atoms: | 51 |
| TPSA: | 293.62 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD45058
Formula: C17H17O7
Smiles:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[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 |
