Glycoside
GD129818
Name:
Spergulin AFormula:
C35H58O11SSmiles:
CC(=O)C1(C)CCC2(C)C1C(O)CC1(C)C2C(O)CC2C3(C)CCC(OC4OCC(O)C(OS(=O)(=O)O)C4O)C(C)(C)C3CCC21CAglycone:
CC(=O)C1(C)CCC2(C)C1C(O)CC1(C)C2C(O)CC2C3(C)CCC(O)C(C)(C)C3CCC21C.O=S(=O)(O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.97 |
| AlogP: | 3.66 | Num_rotatable_bonds: | 5 |
| MolWt: | 686.91 | Num_heavy_atoms: | 47 |
| TPSA: | 180.05 | NumAromaticRings: | 0 |
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 |
AD52592
Formula: C30H50O4
Smiles:
CC(=O)C1(C)CCC2(C)C1C(O)CC1(C)C2C(O)CC2C3(C)CCC(O)C(C)(C)C3CCC21C| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 5.37 | Num_rotatable_bonds: | 1 |
| MolWt: | 474.73 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
