Glycoside
GD119579
Name:
Trilobatin IFormula:
C43H42O23Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(OC(=O)C2C(C(=O)OC3C(CC(O)C(=O)O)OCC(O)C3O)=Cc3cc(O)c(O)cc3C2c2ccc(O)c(O)c2)C=C(C(=O)O)OC1C(O)COAglycone:
CC(O)C(=O)O.O=C(C=Cc1ccc(O)c(O)c1)OC1C(OC(=O)C2C(C(=O)O)=Cc3cc(O)c(O)cc3C2c2ccc(O)c(O)c2)C=C(C(=O)O)OC1C(O)COSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.33 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 14 |
| MolWt: | 926.79 | Num_heavy_atoms: | 66 |
| TPSA: | 394.49 | NumAromaticRings: | 3 |
Unique Aglycone
AD00056
Formula: C3H6O3
Smiles:
CC(O)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | -0.55 | Num_rotatable_bonds: | 1 |
| MolWt: | 90.08 | Num_heavy_atoms: | 6 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD47938
Formula: C35H30O17
Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(OC(=O)C2C(C(=O)O)=Cc3cc(O)c(O)cc3C2c2ccc(O)c(O)c2)C=C(C(=O)O)OC1C(O)CO| HBA: | 17 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.2 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 10 |
| MolWt: | 722.61 | Num_heavy_atoms: | 52 |
| TPSA: | 298.27 | NumAromaticRings: | 3 |
