Glycoside
GD025928
Name:
NoneFormula:
C46H30O8N2Cl2Smiles:
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=OAglycone:
COC(=O)c1ccccc1.N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)[nH]c1=O.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.11 |
| AlogP: | 8.57 | Num_rotatable_bonds: | 10 |
| MolWt: | 785.64 | Num_heavy_atoms: | 56 |
| TPSA: | 133.92 | NumAromaticRings: | 6 |
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 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD14248
Formula: C20H10ON2Cl2
Smiles:
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)[nH]c1=O| HBA: | 3 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 4.89 | Num_rotatable_bonds: | 2 |
| MolWt: | 341.2 | Num_heavy_atoms: | 23 |
| TPSA: | 56.65 | NumAromaticRings: | 3 |
