Glycoside
GD140845
Name:
Cucurbitoside JFormula:
C25H38O13Smiles:
CCC(C)C(=O)OCC1(O)COC(OC2C(Oc3ccc(CCO)cc3OC)OC(CO)C(O)C2O)C1OAglycone:
CCC(C)C(=O)OC.COc1cc(CCO)ccc1OSugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.72 |
| AlogP: | -1.53 | Num_rotatable_bonds: | 12 |
| MolWt: | 546.57 | Num_heavy_atoms: | 38 |
| TPSA: | 193.83 | NumAromaticRings: | 1 |
Unique Aglycone
AD00176
Formula: C9H12O3
Smiles:
COc1cc(CCO)ccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 0.94 | Num_rotatable_bonds: | 3 |
| MolWt: | 168.19 | Num_heavy_atoms: | 12 |
| TPSA: | 49.69 | NumAromaticRings: | 1 |
AD17547
Formula: C6H12O2
Smiles:
CCC(C)C(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
