Glycoside
GD157666
Name:
Kaempferol 3-(2''''-Sinapylglucosyl)(1->4)(6'''-Sinapylglucosyl)(1->2)-GalactosideFormula:
C55H60O29Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)OC(CO)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COc1cc(C=CC(=O)O)cc(OC)c1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(OC2C(O)OC(OC3C(O)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.4 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 20 |
| MolWt: | 1185.06 | Num_heavy_atoms: | 84 |
| TPSA: | 438.1 | NumAromaticRings: | 5 |
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 |
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
