Glycoside
GD135895
Name:
[4-({3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2-({4,5-dihydroxy-6-[(4-hydroxy-2-{[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,â¹.0âµ,â¹.0¹³,¹â¸]icos-1(20)-en-16-yl]oxy}-5-(sulfooxy)oxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-5-hydroxyoxan-3-yl]oxidanesulfonic acidFormula:
C53H82O31S3Smiles:
COC1C(O)C(COS(=O)(=O)O)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC(=O)CC(C)C)C8C(=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2OS(=O)(=O)O)C1OAglycone:
CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(O)OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.91 |
| AlogP: | -0.83 | Num_rotatable_bonds: | 20 |
| MolWt: | 1311.41 | Num_heavy_atoms: | 87 |
| TPSA: | 455.69 | 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 |
AD47160
Formula: C30H44O5
Smiles:
CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 5.43 | Num_rotatable_bonds: | 4 |
| MolWt: | 484.68 | Num_heavy_atoms: | 35 |
| TPSA: | 80.67 | NumAromaticRings: | 0 |
