Glycoside
GD137032
Name:
4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-2,8-dioxatricyclo[7.3.1.0âµ,¹³]tridecan-2-ium-3-ylFormula:
C28H28O15Smiles:
COc1cc(C2=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C3=C[C](C(=O)O)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1OAglycone:
COC(C)=O.COc1cc(C2=C(O)C3=CC(C(=O)O)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 8 |
| MolWt: | 604.52 | Num_heavy_atoms: | 43 |
| TPSA: | 223.7 | NumAromaticRings: | 2 |
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 |
AD55379
Formula: C20H17O9
Smiles:
COc1cc(C2=C(O)C3=CC(C(=O)O)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1O| HBA: | 9 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.15 |
| AlogP: | 2.53 | Num_rotatable_bonds: | 4 |
| MolWt: | 401.35 | Num_heavy_atoms: | 29 |
| TPSA: | 138.48 | NumAromaticRings: | 2 |
