Glycoside
GD131739
Name:
Isorhamnetin 3-(4''-Sulfatorutinoside)Formula:
C28H32O19SSmiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(OS(=O)(=O)O)C(O)C2O)ccc1OAglycone:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O.O=S(=O)(O)OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.46 |
| AlogP: | -1.56 | Num_rotatable_bonds: | 9 |
| MolWt: | 704.61 | Num_heavy_atoms: | 48 |
| TPSA: | 301.8 | NumAromaticRings: | 3 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
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 |
