Glycoside
GD128072
Name:
Quercetin 3-O-[2(G)-(E)-Coumaroyl-3(G)-O-Beta-D-Glucosyl-3(R)-O-Beta-D-Gl+Formula:
C48H56O28Smiles:
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.5 |
| AlogP: | -4.07 | Num_rotatable_bonds: | 15 |
| MolWt: | 1080.95 | Num_heavy_atoms: | 76 |
| TPSA: | 454.03 | NumAromaticRings: | 4 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00377
Formula: C15H10O7
Smiles:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 302.24 | Num_heavy_atoms: | 22 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
