Glycoside
GD029315
Name:
NoneFormula:
C46H48O21Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](O[C@@]3(CO)O[C@H](COC(=O)C=Cc4ccc(OC(C)=O)cc4)[C@H](O)[C@H]3OC(=O)C=Cc3ccc(OC(C)=O)cc3)[C@H](O)[C@H](O)[C@H]2O)ccc1OC(C)=OAglycone:
CC(=O)Oc1ccc(C=CC(=O)O)cc1.COC(=O)C=Cc1ccc(OC(C)=O)c(OC)c1.COC(=O)C=Cc1ccc(OC(C)=O)cc1Sugarmoiety:
OCC1OC(CO)(OC2OC(O)C(O)C(O)C2O)OC1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.35 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 18 |
| MolWt: | 936.87 | Num_heavy_atoms: | 67 |
| TPSA: | 295.87 | NumAromaticRings: | 3 |
Unique Aglycone
AD07617
Formula: C11H10O4
Smiles:
CC(=O)Oc1ccc(C=CC(=O)O)cc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.09 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 3 |
| MolWt: | 206.2 | Num_heavy_atoms: | 15 |
| TPSA: | 63.6 | NumAromaticRings: | 1 |
AD07618
Formula: C12H12O4
Smiles:
COC(=O)C=Cc1ccc(OC(C)=O)cc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 3 |
| MolWt: | 220.22 | Num_heavy_atoms: | 16 |
| TPSA: | 52.6 | NumAromaticRings: | 1 |
AD08886
Formula: C13H14O5
Smiles:
COC(=O)C=Cc1ccc(OC(C)=O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.23 |
| AlogP: | 1.81 | Num_rotatable_bonds: | 4 |
| MolWt: | 250.25 | Num_heavy_atoms: | 18 |
| TPSA: | 61.83 | NumAromaticRings: | 1 |
