Glycoside
GD035252
Name:
NoneFormula:
C49H43O8N2ClSSmiles:
COc1ccc(O[C@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)[C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)cc1Aglycone:
COc1ccccc1.COc1ccccc1.Clc1ccc(-c2ncccn2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1Sugarmoiety:
COO.CS(=O)(=O)OC(COO)OC(O)OOOther Identifiers
Properties
| HBA: | 10 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 9.74 | Num_rotatable_bonds: | 18 |
| MolWt: | 843.4 | Num_heavy_atoms: | 60 |
| TPSA: | 115.3 | NumAromaticRings: | 7 |
Unique Aglycone
AD00247
Formula: C7H8O
Smiles:
COc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.14 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00424
Formula: C19H16
Smiles:
c1ccc(C(c2ccccc2)c2ccccc2)cc1| HBA: | 0 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.05 |
| AlogP: | 4.87 | Num_rotatable_bonds: | 3 |
| MolWt: | 244.34 | Num_heavy_atoms: | 19 |
| TPSA: | 0.0 | NumAromaticRings: | 3 |
AD07471
Formula: C11H7N2Cl
Smiles:
Clc1ccc(-c2ncccn2)cc1| HBA: | 2 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 2.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 190.63 | Num_heavy_atoms: | 13 |
| TPSA: | 25.78 | NumAromaticRings: | 2 |
