Glycoside
GD137742
Name:
methyl 5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-[(3,4,5-trihydroxy-6-{2-[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-yl]-2-oxoethyl}oxan-2-yl)oxy]-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C37H48O22S2Smiles:
COC(=O)C1=COC(OC2OC(CC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C4C(COC(=O)SC)=CC(O)C34)C(O)C(O)C2O)C2C(COC(=O)SC)=CC(O)C12Aglycone:
COC(=O)C1=COC(O)C2C(COC(=O)SC)=CC(O)C12.CSC(=O)OCC1=CC(O)C2C(C(C)=O)=COC(O)C12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.68 |
| AlogP: | -2.69 | Num_rotatable_bonds: | 13 |
| MolWt: | 908.9 | Num_heavy_atoms: | 61 |
| TPSA: | 333.42 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD55633
Formula: C13H16O6S
Smiles:
CSC(=O)OCC1=CC(O)C2C(C(C)=O)=COC(O)C12| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 3 |
| MolWt: | 300.33 | Num_heavy_atoms: | 20 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
