Glycoside
GD143046
Name:
6-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-2,8-dioxatricyclo[7.3.1.0âµ,¹³]tridecan-8-ium-10-ylFormula:
C27H28O13Smiles:
COc1cc(C2=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C3=C4[C](C=C(O)C=C4[OH+]2)OC=C3)cc(OC)c1OAglycone:
COC(C)=O.COc1cc(C2=C(O)C3=C4C(=CC(O)=CC4OC=C3)[OH+]2)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 7 |
| MolWt: | 560.51 | Num_heavy_atoms: | 40 |
| TPSA: | 186.4 | NumAromaticRings: | 1 |
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 |
AD49950
Formula: C19H17O7
Smiles:
COc1cc(C2=C(O)C3=C4C(=CC(O)=CC4OC=C3)[OH+]2)cc(OC)c1O| HBA: | 7 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.16 |
| AlogP: | 3.29 | Num_rotatable_bonds: | 3 |
| MolWt: | 357.34 | Num_heavy_atoms: | 26 |
| TPSA: | 101.18 | NumAromaticRings: | 1 |
