Glycoside
GD023716
Name:
Kaempferol 3-(2''-Ferulylglucoside)-7,4'-DiglucosideFormula:
C43H48O24Smiles:
COc1cc(C=CC(=O)O[C@@H]2[C@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO)[C@H](O)[C@H]2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(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: | 7 |
| HBD: | 13 | FractionCSP3: | 0.44 |
| AlogP: | -3.32 | Num_rotatable_bonds: | 14 |
| MolWt: | 948.83 | Num_heavy_atoms: | 67 |
| TPSA: | 384.11 | NumAromaticRings: | 4 |
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 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
