Glycoside
GD120133
Name:
1,3-Di-O-(E)-Caffeoyl-4-O-Galloyl-Beta-D-GlucopyranoseFormula:
C31H28O16Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OAglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.19 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 9 |
| MolWt: | 656.55 | Num_heavy_atoms: | 47 |
| TPSA: | 270.2 | NumAromaticRings: | 3 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
