Glycoside
GD117953
Name:
Gymnoside IxFormula:
C51H64O24Smiles:
CCC(C)C(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)(OC1OC(COC(C)=O)C(OC(=O)C=Cc2ccccc2)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1Aglycone:
CCC(C)C(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1.COC(C)=O.O=C(O)C=Cc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.53 |
| AlogP: | -1.34 | Num_rotatable_bonds: | 22 |
| MolWt: | 1061.05 | Num_heavy_atoms: | 75 |
| TPSA: | 362.88 | NumAromaticRings: | 3 |
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 |
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD47103
Formula: C22H26O7
Smiles:
CCC(C)C(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 9 |
| MolWt: | 402.44 | Num_heavy_atoms: | 29 |
| TPSA: | 113.29 | NumAromaticRings: | 2 |
