Glycoside
GD036693
Name:
NoneFormula:
C82H82O40N2F6S4Smiles:
COc1ccc(O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5NC(=O)C(F)(F)F)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1Aglycone:
CC(=O)CCC(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COc1ccc(O)cc1.NC(=O)C(F)(F)F.NC(=O)C(F)(F)F.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=COCc1ccccc1.O=COCc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OCC1OC(OC2C(O)OC(OC3OC(O)OC(OC4C(O)OC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 42 | RingCount: | 11 |
| HBD: | 6 | FractionCSP3: | 0.39 |
| AlogP: | 5.63 | Num_rotatable_bonds: | 41 |
| MolWt: | 1977.79 | Num_heavy_atoms: | 134 |
| TPSA: | 562.7 | NumAromaticRings: | 7 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD00925
Formula: C8H8O2
Smiles:
O=COCc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 3 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD01111
Formula: C7H8O2
Smiles:
COc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 29.46 | NumAromaticRings: | 1 |
AD01445
Formula: C2H2ONF3
Smiles:
NC(=O)C(F)(F)F| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 113.04 | Num_heavy_atoms: | 7 |
| TPSA: | 43.09 | NumAromaticRings: | 0 |
AD03365
Formula: C5H8O3
Smiles:
CC(=O)CCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 116.12 | Num_heavy_atoms: | 8 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
