Glycoside
GD010078
Name:
NoneFormula:
C42H48O6N3ClSmiles:
NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccc(Cl)nc1Aglycone:
COCCCCCN.OCCc1c[nH]c2ccccc12.OCc1ccc(Cl)nc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.39 |
| AlogP: | 7.4 | Num_rotatable_bonds: | 20 |
| MolWt: | 714.3 | Num_heavy_atoms: | 51 |
| TPSA: | 110.08 | NumAromaticRings: | 5 |
Unique Aglycone
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 |
AD00861
Formula: C6H15ON
Smiles:
COCCCCCN| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 5 |
| MolWt: | 117.19 | Num_heavy_atoms: | 8 |
| TPSA: | 35.25 | NumAromaticRings: | 0 |
AD00863
Formula: C10H11ON
Smiles:
OCCc1c[nH]c2ccccc12| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 2 |
| MolWt: | 161.2 | Num_heavy_atoms: | 12 |
| TPSA: | 36.02 | NumAromaticRings: | 2 |
AD07828
Formula: C7H6ONCl
Smiles:
OCc1ccc(Cl)nc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 1.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 143.57 | Num_heavy_atoms: | 9 |
| TPSA: | 33.12 | NumAromaticRings: | 1 |
