Glycoside
GD118470
Name:
3-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)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:
C29H34O16Smiles:
COc1cc(C2=C(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3O)C=C3[C](O)C=C(O)C=C3[OH+]2)cc(OC)c1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.41 |
| AlogP: | 0.34 | Num_rotatable_bonds: | 11 |
| MolWt: | 638.58 | Num_heavy_atoms: | 45 |
| TPSA: | 254.93 | NumAromaticRings: | 1 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | 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 |
