Glycoside
GD017327
Name:
NoneFormula:
C56H91O15NS2Smiles:
CCCCCCCCCCCCCC=C[C@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OC(C)=O)[C@H](OS(=O)(=O)O)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCC=CC(OCc1ccccc1)C(CO)NC(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O.O=S(=O)(O)O.OCc1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.71 |
| AlogP: | 12.06 | Num_rotatable_bonds: | 44 |
| MolWt: | 1082.47 | Num_heavy_atoms: | 74 |
| TPSA: | 219.52 | NumAromaticRings: | 2 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
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 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | 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 |
