Glycoside
GD148677
Name:
SambacolignosideFormula:
C43H54O22Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OC23COC(c4ccc(O)c(OC)c4)C2COC3c2ccc(O)c(OC)c2)C(O)C(O)C1OAglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC.COc1cc(C2OCC3(O)C(c4ccc(O)c(OC)c4)OCC23)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.58 |
| AlogP: | -1.14 | Num_rotatable_bonds: | 14 |
| MolWt: | 922.88 | Num_heavy_atoms: | 65 |
| TPSA: | 317.74 | NumAromaticRings: | 2 |
Unique Aglycone
AD02763
Formula: C12H16O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 256.25 | Num_heavy_atoms: | 18 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
AD06998
Formula: C20H22O7
Smiles:
COc1cc(C2OCC3(O)C(c4ccc(O)c(OC)c4)OCC23)ccc1O| HBA: | 7 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.4 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 4 |
| MolWt: | 374.39 | Num_heavy_atoms: | 27 |
| TPSA: | 97.61 | NumAromaticRings: | 2 |
