Glycoside
GD021818
Name:
NoneFormula:
C72H53O4N2Cl3Smiles:
Clc1cc2nc(Cl)n([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H](OC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1ClAglycone:
COC(c1ccccc1)(c1ccccc1)c1ccccc1.ClC1=Nc2cc(Cl)c(Cl)cc2[N]1.OC(c1ccccc1)(c1ccccc1)c1ccccc1.OC(c1ccccc1)(c1ccccc1)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 6 | RingCount: | 12 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 16.66 | Num_rotatable_bonds: | 17 |
| MolWt: | 1080.55 | Num_heavy_atoms: | 78 |
| TPSA: | 54.74 | NumAromaticRings: | 11 |
Unique Aglycone
AD01054
Formula: C20H18O
Smiles:
COC(c1ccccc1)(c1ccccc1)c1ccccc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 4 |
| MolWt: | 274.36 | Num_heavy_atoms: | 21 |
| TPSA: | 9.23 | NumAromaticRings: | 3 |
AD01803
Formula: C10H2N2Cl3
Smiles:
ClC1=Nc2cc(Cl)c(Cl)cc2[N]1| HBA: | 2 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 3.47 | Num_rotatable_bonds: | 0 |
| MolWt: | 220.47 | Num_heavy_atoms: | 12 |
| TPSA: | 26.46 | NumAromaticRings: | 1 |
AD02784
Formula: C19H16O
Smiles:
OC(c1ccccc1)(c1ccccc1)c1ccccc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.05 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 3 |
| MolWt: | 260.34 | Num_heavy_atoms: | 20 |
| TPSA: | 20.23 | NumAromaticRings: | 3 |
