Glycoside
GD007601
Name:
NoneFormula:
C38H47O6N5Smiles:
NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2cnc[nH]2)[C@H](OCc2ccccc2)[C@H]1OCc1cccnc1Aglycone:
COCCCCCN.OCCc1c[nH]c2ccccc12.OCc1ccccc1.OCc1cccnc1.OCc1cnc[nH]1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.42 |
| AlogP: | 5.47 | Num_rotatable_bonds: | 20 |
| MolWt: | 669.82 | Num_heavy_atoms: | 49 |
| TPSA: | 138.76 | 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 |
AD05730
Formula: C6H7ON
Smiles:
OCc1cccnc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 109.13 | Num_heavy_atoms: | 8 |
| TPSA: | 33.12 | NumAromaticRings: | 1 |
AD06170
Formula: C4H6ON2
Smiles:
OCc1cnc[nH]1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | -0.1 | Num_rotatable_bonds: | 1 |
| MolWt: | 98.1 | Num_heavy_atoms: | 7 |
| TPSA: | 48.91 | NumAromaticRings: | 1 |
