Glycoside
GD116063
Name:
6-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-4-(hydroxymethylidene)-3-oxo-2,8-dioxatricyclo[7.3.1.0âµ,¹³]tridecan-8-ium-10-ylFormula:
C28H28O15Smiles:
COc1cc([C]2[OH+]c3cc(O)cc4oc(=O)c(=CO)c(c34)=C2OC2OC(COC(C)=O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(C)=O.COc1cc(C2[OH+]c3cc(O)cc4oc(=O)c(=CO)c(c34)=C2O)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | -1.15 | Num_rotatable_bonds: | 7 |
| MolWt: | 604.52 | Num_heavy_atoms: | 43 |
| TPSA: | 227.61 | NumAromaticRings: | 3 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD46028
Formula: C20H17O9
Smiles:
COc1cc(C2[OH+]c3cc(O)cc4oc(=O)c(=CO)c(c34)=C2O)cc(OC)c1O| HBA: | 9 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.15 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 3 |
| MolWt: | 401.35 | Num_heavy_atoms: | 29 |
| TPSA: | 142.39 | NumAromaticRings: | 3 |
