Glycoside
GD115969
Name:
4,5-dihydroxy-6-(hydroxymethyl)-2-{[10-methoxy-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0â´,¹¹]undec-5-en-8-yl]oxy}oxan-3-yl 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:
C37H48O23S2Smiles:
COC1OC(OC2OC(CO)C(O)C(O)C2OC(=O)C2=COC(OC3OC(CO)C(O)C(O)C3O)C3C(COC(=O)SC)=CC(O)C23)C2C(COC(=O)SC)=CC3OC(=O)C1C32Aglycone:
COC1OC(O)C2C(COC(=O)SC)=CC3OC(=O)C1C32.CSC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(O)C12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.73 |
| AlogP: | -3.01 | Num_rotatable_bonds: | 13 |
| MolWt: | 924.9 | Num_heavy_atoms: | 62 |
| TPSA: | 331.65 | NumAromaticRings: | 0 |
Unique Aglycone
AD13525
Formula: C12H14O7S
Smiles:
CSC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(O)C12| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 0.34 | Num_rotatable_bonds: | 3 |
| MolWt: | 302.3 | Num_heavy_atoms: | 20 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD45967
Formula: C13H16O7S
Smiles:
COC1OC(O)C2C(COC(=O)SC)=CC3OC(=O)C1C32| HBA: | 7 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.69 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 316.33 | Num_heavy_atoms: | 21 |
| TPSA: | 91.29 | NumAromaticRings: | 0 |
