Glycoside
GD141226
Name:
Kaempferol 3-(2''-Feruloylglucosyl)-(1->2)-(6''-Malonylglucoside)Formula:
C40H40O22Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)OC(COC(=O)CC(=O)O)C(O)C3O)OC(CO)C(O)C2O)ccc1OAglycone:
COC(=O)CC(=O)O.COc1cc(C=CC(=O)O)ccc1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.35 |
| AlogP: | -0.42 | Num_rotatable_bonds: | 14 |
| MolWt: | 872.74 | Num_heavy_atoms: | 62 |
| TPSA: | 348.33 | 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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
