Glycoside
GD010037
Name:
NoneFormula:
C61H93O14NS2Smiles:
CCCCCCCCCCCCCC=C[C@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCC=CC(OCc1ccccc1)C(CO)NC(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)[O-].O=S(=O)([O-])O.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.66 |
| AlogP: | 13.03 | Num_rotatable_bonds: | 46 |
| MolWt: | 1128.54 | Num_heavy_atoms: | 78 |
| TPSA: | 208.11 | NumAromaticRings: | 3 |
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 |
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
AD03181
Formula: C41H73O3N
Smiles:
CCCCCCCCCCCCCC=CC(OCc1ccccc1)C(CO)NC(=O)CCCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.78 |
| AlogP: | 11.79 | Num_rotatable_bonds: | 33 |
| MolWt: | 628.04 | Num_heavy_atoms: | 45 |
| TPSA: | 58.56 | NumAromaticRings: | 1 |
