Glycoside
GD136458
Name:
glaucaside bFormula:
C50H81O18NSSmiles:
CCC(C)C(O)=NCCCC(=O)OC1CC23COC4(C=CC5C6(C)CCC(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7OS(=O)(=O)O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3CC1(C)CAglycone:
CCC(C)C(O)=NCCCC(=O)OC1CC23COC4(C=CC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3CC1(C)C.O=S(=O)(O)OSugarmoiety:
OCC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.92 |
| AlogP: | 3.55 | Num_rotatable_bonds: | 14 |
| MolWt: | 1016.25 | Num_heavy_atoms: | 70 |
| TPSA: | 290.02 | 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 |
AD55158
Formula: C39H63O6N
Smiles:
CCC(C)C(O)=NCCCC(=O)OC1CC23COC4(C=CC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3CC1(C)C| HBA: | 7 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 7.43 | Num_rotatable_bonds: | 7 |
| MolWt: | 641.93 | Num_heavy_atoms: | 46 |
| TPSA: | 108.58 | NumAromaticRings: | 0 |
