Glycoside
GD035615
Name:
ITOSIDE JFormula:
C40H42O19Smiles:
O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2COC(=O)C2(O)C=CCC(=Cc3cc(O)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C2=O)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(OCc1cc(O)ccc1O)C1(O)C=CCC(=Cc2cc(O)ccc2O)C1=OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.38 |
| AlogP: | -1.29 | Num_rotatable_bonds: | 12 |
| MolWt: | 826.76 | Num_heavy_atoms: | 59 |
| TPSA: | 308.89 | NumAromaticRings: | 3 |
Unique Aglycone
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD22524
Formula: C21H18O8
Smiles:
O=C(OCc1cc(O)ccc1O)C1(O)C=CCC(=Cc2cc(O)ccc2O)C1=O| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.14 |
| AlogP: | 1.9 | Num_rotatable_bonds: | 4 |
| MolWt: | 398.37 | Num_heavy_atoms: | 29 |
| TPSA: | 144.52 | NumAromaticRings: | 2 |
