Glycoside
GD150706
Name:
Kaempferol 3-(6''-Sulfatogetiobioside)Formula:
C27H30O19SSmiles:
O=c1c(OC2OC(COC3OC(COS(=O)(=O)O)C(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Aglycone:
COS(=O)(=O)O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.44 |
| AlogP: | -2.59 | Num_rotatable_bonds: | 9 |
| MolWt: | 690.59 | Num_heavy_atoms: | 47 |
| TPSA: | 312.8 | NumAromaticRings: | 3 |
Unique Aglycone
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
