Glycoside
GD000020
Name:
NoneFormula:
C24H38O12NSSmiles:
CCCCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](COCC(CO)(CO)COS(=O)(=O)[O-])O[C@H]1OCCc1ccccc1Aglycone:
CCCCC(N)=O.COCC(CO)(CO)COS(=O)(=O)[O-].OCCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.71 |
| AlogP: | -1.17 | Num_rotatable_bonds: | 17 |
| MolWt: | 564.63 | Num_heavy_atoms: | 38 |
| TPSA: | 204.14 | NumAromaticRings: | 1 |
Unique Aglycone
AD00025
Formula: C5H11ON
Smiles:
CCCCC(N)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 3 |
| MolWt: | 101.15 | Num_heavy_atoms: | 7 |
| TPSA: | 43.09 | NumAromaticRings: | 0 |
AD00026
Formula: C6H13O7S
Smiles:
COCC(CO)(CO)COS(=O)(=O)[O-]| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -1.92 | Num_rotatable_bonds: | 7 |
| MolWt: | 229.23 | Num_heavy_atoms: | 14 |
| TPSA: | 116.12 | NumAromaticRings: | 0 |
AD00027
Formula: C8H10O
Smiles:
OCCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
