Glycoside
GD123574
Name:
Kaempferol 3-Neohesperidoside-7-(6''-Malonylglucoside)Formula:
C37H44O24Smiles:
CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(COCOC(=O)CC(=O)O)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
COCOC(=O)CC(=O)O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.54 |
| AlogP: | -3.92 | Num_rotatable_bonds: | 14 |
| MolWt: | 872.74 | Num_heavy_atoms: | 61 |
| TPSA: | 380.95 | 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 |
AD49887
Formula: C5H8O5
Smiles:
COCOC(=O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 4 |
| MolWt: | 148.11 | Num_heavy_atoms: | 10 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
