Glycoside
GD131499
Name:
torminalosideFormula:
C28H30O16Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.39 |
| AlogP: | -0.07 | Num_rotatable_bonds: | 10 |
| MolWt: | 622.53 | Num_heavy_atoms: | 44 |
| TPSA: | 263.11 | NumAromaticRings: | 3 |
Unique Aglycone
AD01682
Formula: C16H12O7
Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.26 | Num_heavy_atoms: | 23 |
| TPSA: | 120.36 | NumAromaticRings: | 3 |
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 |
