Glycoside
GD146619
Name:
[5-({5-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-{[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.0²,â¹.0âµ,â¹.0¹³,¹â¸]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acidFormula:
C54H86O28S2Smiles:
COC1C(O)C(CO)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC(=O)CC(C)C)C8CCC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1OAglycone:
CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(O)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.93 |
| AlogP: | -0.47 | Num_rotatable_bonds: | 19 |
| MolWt: | 1247.39 | Num_heavy_atoms: | 84 |
| TPSA: | 415.48 | 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 |
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 |
AD09951
Formula: C30H46O4
Smiles:
CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13| HBA: | 4 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.87 |
| AlogP: | 6.25 | Num_rotatable_bonds: | 4 |
| MolWt: | 470.69 | Num_heavy_atoms: | 34 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
