Glycoside
GD158321
Name:
(3,4,5-trihydroxy-6-{[6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0â´,¹¹]undeca-1(10),5-dien-8-yl]oxy}oxan-2-yl)methyl 5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C36H44O22S2Smiles:
CSC(=O)OCC1=CC(O)C2C(C(=O)OCC3OC(OC4OC=C5C(=O)OC6C=C(COC(=O)SC)C4C56)C(O)C(O)C3O)=COC(OC3OC(CO)C(O)C(O)C3O)C12Aglycone:
COC(=O)C1=COC(O)C2C(COC(=O)SC)=CC(O)C12.CSC(=O)OCC1=CC2OC(=O)C3=COC(O)C1C32Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.67 |
| AlogP: | -2.72 | Num_rotatable_bonds: | 12 |
| MolWt: | 892.86 | Num_heavy_atoms: | 60 |
| TPSA: | 322.42 | NumAromaticRings: | 0 |
Unique Aglycone
AD12703
Formula: C12H12O6S
Smiles:
CSC(=O)OCC1=CC2OC(=O)C3=COC(O)C1C32| HBA: | 6 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.82 | Num_rotatable_bonds: | 2 |
| MolWt: | 284.29 | Num_heavy_atoms: | 19 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
AD40430
Formula: C13H16O7S
Smiles:
COC(=O)C1=COC(O)C2C(COC(=O)SC)=CC(O)C12| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 3 |
| MolWt: | 316.33 | Num_heavy_atoms: | 21 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
