Glycoside
GD135380
Name:
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-4-ylFormula:
C32H38O23SSmiles:
COc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3OS(=O)(=O)O)[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=S(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.47 |
| AlogP: | -2.53 | Num_rotatable_bonds: | 14 |
| MolWt: | 822.7 | Num_heavy_atoms: | 56 |
| TPSA: | 357.22 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
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 |
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 |
