Glycoside
GD029495
Name:
NoneFormula:
C45H56O8N2Smiles:
C[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1Aglycone:
CC(NCCC1OCC(C)(C)CO1)C(N)=O.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.44 |
| AlogP: | 6.57 | Num_rotatable_bonds: | 19 |
| MolWt: | 752.95 | Num_heavy_atoms: | 55 |
| TPSA: | 105.74 | NumAromaticRings: | 4 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
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 |
AD10577
Formula: C11H22O3N2
Smiles:
CC(NCCC1OCC(C)(C)CO1)C(N)=O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.91 |
| AlogP: | 0.24 | Num_rotatable_bonds: | 5 |
| MolWt: | 230.31 | Num_heavy_atoms: | 16 |
| TPSA: | 73.58 | NumAromaticRings: | 0 |
